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Heptyl acetate

Heptyl acetate structure

Heptyl acetate 

structure
  • CAS No:

    112-06-1

  • Formula:

    C9H18O2

  • Chemical Name:

    Heptyl acetate

  • Synonyms:

    Acetic acid,heptyl ester;Heptyl acetate;n-Heptyl acetate;1-Heptyl acetate;Heptyl alcohol,acetate;Heptyl ethanoate;NSC 3833;25360-20-7

  • Categories:

    Cosmetic Ingredient  >  Perfuming

Description

Liquid


Heptyl acetate is a colorless liquid. (USCG, 1999)|Liquid|colourless liquid with a herbaceous, green, rose odour


Heptyl acetate is a colorless liquid. (USCG, 1999)|Heptyl acetate is a carboxylic ester.

Heptyl acetate Basic Attributes

158.24

158.24

203-932-8

6551B78I5U

3833

1993

DTXSID9047124

2915390090

Characteristics

26.3

3.37

Heptyl acetate is a colorless liquid. (USCG, 1999)

0.8857 g/cm3 @ Temp: 19 °C

-50.2 °C

193 °C

154 °F

1.418

soluble in alcohol, ether; insoluble in water

12 mm Hg ( 73 °C)

5.5 (vs air)

Oral-Rat LD50:> 5000 mg/kg

Combustible in case of fire, high temperature and strong oxidant; burning produces irritating smoke

No rapid reaction with air. No rapid reaction with water.

Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

HEPTYL ACETATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Safety Information

1993

2

38

15

AH9901000

Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant

P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P391, P501

H315

Special Hazards of Combustion Products: When heated to decomposition, it emits acrid smoke and fumes. (USCG, 1999)

Not Classified

Fire Extinguishing Agents Not to Be Used: Water may be ineffective. Fire Extinguishing Agents: Alcohol foam, carbon dioxide, dry chemical, or water spray. (USCG, 1999)

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet). FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material. LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2016)

Self-contained breathing apparatus, rubber boots and rubber gloves. (USCG, 1999)

Toxicity

practically nontoxic

Drug Information

May be harmful by inhalation, ingestion or skin absorption. Irritating to eyes, skin, and mucous membrane. (USCG, 1999)

INHALATION: Call a physician. Remove victim to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. EYES: Flush with copious amounts of water for at least 15 minutes. SKIN: Wash skin with soap and water. (USCG, 1999)

Heptyl acetate Use and Manufacturing

Methods of Manufacturing

It is obtained by reacting n-heptanol and acetyl chloride in ether solution with magnesium powder as a catalyst.

Uses

GB 2760-96 stipulates the allowable food flavors. Mainly used to prepare apricot, coconut, pear and pineapple flavors.

Acetic acid, heptyl ester: ACTIVE

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Flavoring Agents

Computed Properties

Molecular Weight:158.24
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:99.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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