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110-44-1 structure, C6H8O2
(2E,4E)-hexa-2,4-dienoic acid
CAS No.: 110-44-1 Formula: C6H8O2 Molecular Weight: 112.12700
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(2E,4E)-hexa-2,4-dienoic acid

CAS No.:

110-44-1

Formula:

C6H8O2

Molecular Weight: 112.12700
Suppliers: All (275) China Suppliers (174) Price Available (40) Contractor (21)

Description

Sorbic acid, or 2,4-hexadienoic acid, is a natural organic compound used as a food preservative. It has the chemical formula C6H8O2. It is a colourless solid that is slightly soluble in water and sublimes readily. It was first isolated from the unripe berries of the rowan tree (Sorbus aucuparia), hence its name.

Basic Info

Chemical Name

(2E,4E)-hexa-2,4-dienoic acid

Synonyms

Sorbistat; sorbinic acid; 2,4-Hexadienoic acid; C6:2n-2,4; hexadienoic acid; all-E-sorbic acid; FEMA 3921; Sorbinsure; hexa-2; sorbic; Panosorb; (E,E)-hexa-2,4-dienoic acid; Sorbic acid; Expand

CAS No.

110-44-1

Molecular Formula

C6H8O2

Molecular Weight

112.12700

PSA

37.30000

LogP

1.20330

Numbering system

MDL number MFCD00002703
RTECS number WG2100000
BRN number 1741831
EINECS number 203-768-7
PubChem number 24899486

Properties

Appearance & Physical State

White crystalline powder

Density

1.205

Boiling Point

228ºC

Melting Point

132-135ºC

Flash Point

127ºC

Water Solubility

1.6 g/L (20 ºC)

Stability

Stability Material saturated with this acid may ignite spontaneously. Incompatible with strong oxidizing agents. May be light sensitive.

Storage Condition

2-8ºC

Vapor Pressure

0.01 mm Hg ( 20 °C)

Safety Info

RTECS

WG2100000

Safety Statements

S24/25

HS Code

2916190090

WGK Germany

1

Risk Statements

R36/38

Hazard Codes

Xi

Hazard Declaration

H315; H319; H335

Caution Statement

P261; P305 + P351 + P338

Symbol

GHS07

Signal Word

Warning

SDS 1.0

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SDS 1.0

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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name (2E,4E)-hexa-2,4-dienoic acid

1.2 Other means of identification

Product number -
Other names Sorbistat

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Preservatives and Antioxidants
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
(2E,4E)-hexa-2,4-dienoic acid (2E,4E)-hexa-2,4-dienoic acid 110-44-1 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest.

In case of skin contact

Remove contaminated clothes. Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Give one or two glasses of water to drink. Rest. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

SYMPTOMS: This compound may cause severe irritation. High concentrations are extremely destructive to tissues of the mucous membranes and upper respiratory tract, skin and eyes. The greatest danger from ingestion of large quantities of this compound (2 g/kg) is intestinal obstruction. Aspiration or inhalation could cause chemical pneumonitis. Implantation will cause a foreign body reaction. A case of contact sensitivity has been reported. ACUTE/CHRONIC HAZARDS: This compound is a severe irritant. It is harmful if swallowed or inhaled. High concentrations are extremely destructive to tissues of the mucous membranes and upper respiratory tract, skin and eyes. When heated to decomposition, this compound may emit toxic fumes of carbon monoxide and carbon dioxide. It may produce aldehydes. It may also emit acrid smoke and irritating fumes.

4.3 Indication of immediate medical attention and special treatment needed, if necessary

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

This chemical is combustible.

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Wash away remainder with plenty of water. Personal protection: P2 filter respirator for harmful particles.

6.3 Methods and materials for containment and cleaning up

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Well closed.Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature 2 - 8°C. Storage class (TRGS 510): Non Combustible Solids.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state White crystalline powder
Colour Colorless needles or white powder
Odour Relatively odorless
Melting point/ freezing point 188°C(lit.)
Boiling point or initial boiling point and boiling range 228°C(lit.)
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 127°C
Auto-ignition temperature no data available
Decomposition temperature 228°C
pH no data available
Kinematic viscosity no data available
Solubility In water:1.6 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log Kow = 1.33
Vapour pressure 0.01 mm Hg ( 20 °C)
Density and/or relative density 1.205
Relative vapour density 3.87 (Relative to Air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

Combustible when exposed to heat or flame.Dust explosion possible if in powder or granular form, mixed with air.SORBIC ACID may discolor on exposure to light. Can react with oxidizing agents. Also incompatible with bases and reducing agents. The dust may become explosive, particularly when mixed with free-radical initiators or oxidizing agents .

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Incompatible materials: Bases, oxidizing agents, reducing agents.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat (male) oral >2000 mg/kg bw
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Sorbic acid is readily degradable in soil(1). Sorbic acid also shows high degradability, 95% within 6 days, in the Zahn-Wellens test(1). 100% degradation of sorbic acid was observed after 3 days incubation in seawater taken from Akashi Beach, Japan and river water taken from the Mino River, Japan, using an initial sorbic acid concentration of 60 ppm(2). Sorbic acid, present at 100 mg/L, reached 83% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test which classified the compound as readily biodegradable(3). Sorbic acid was observed to biodegrade in soil suspensions(4). Sorbic acid (at 2 mg/L) was found to be readily biodegradable in an aerobic BOD test using domestic activated sludge with a 7-day theoretical BOD of 65.5% and a 28-day theoretical BOD of 74.9%(4).

12.3 Bioaccumulative potential

An estimated BCF value of 3 was calculated in fish for sorbic acid(SRC), using a log Kow of 1.33(1) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc of sorbic acid can be estimated to be 9(SRC). According to a classification scheme(2), this estimated Koc value suggests that sorbic acid is expected to have very high mobility in soil. A Koc of less than 1 was estimated for sorbic using an HPLC method(3). The pKa of sorbic acid is 4.76(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.2 UN Proper Shipping Name

ADR/RID: unknown
IMDG: unknown
IATA: unknown

14.3 Transport hazard class(es)

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.4 Packing group, if applicable

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
(2E,4E)-hexa-2,4-dienoic acid (2E,4E)-hexa-2,4-dienoic acid 110-44-1 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

MSDS

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1H NMR : PredictExpand

NMR Spectrum 1H NMR : Predict

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110-44-1 NMR spectrum
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Exposure Route Type of Test Species Observed Dose/Duration Toxic Effects
Administration onto the skin Standard Draize test Human - man 150 mg/1H -
Oral LD50 - Lethal dose, 50 percent kill Rodent - rat 7360 mg/kg 1.Details of toxic effects not reported other than lethal dose value
Intraperitoneal LD50 - Lethal dose, 50 percent kill Rodent - rat 800 mg/kg 1.Details of toxic effects not reported other than lethal dose value
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