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Octyl acetate

Octyl acetate structure

CAS No:
112-14-1
Formula:
C10H20O2
Chemical Name:
Octyl acetate
Synonyms:
Acetic acid,octyl ester;Octyl alcohol acetate;Caprylyl acetate;Octyl acetate;n-Octyl acetate;1-Octyl acetate;1-Acetoxyoctane;1-Octanol acetate;NSC 67348;Acetic acid octanyl ester;Octyl ethanoate;Octanyl acetate
Categories:
Cosmetic Ingredient > Perfuming

Description

Octyl acetate is an acetic acid ester with the chemical formula CH3COO(CH2)7CH3. It can be synthesized from 1-octanol and acetic acid through Fischer esterification reaction. Octyl acetate is found in citrus fruits such as orange and grapefruit. It is a colorless liquid with a boiling point of 208℃, a relative density of 0.865-0.868, a refractive index of 1.418-1.421, a flash point of 85℃, an acid value of <1.0, slightly soluble in water, and miscible in alcohol and ether. It has a slightly floral and fragrant waxy aroma. It has a floral aroma similar to that of jasmine and iris, and a fruity aroma similar to that of apple and sweet orange. It has an aftertaste of orange blossom, jasmine, and rose, a woody background, and poor fragrance retention. It is mostly used in organic synthesis and is used in artificial flavors and perfumes because of its fragrance.

Octyl acetate Basic Attributes

Molecular Weight：

172.26

Exact Mass：

172.26

BRN：

1754554

EC Number：

203-939-6

UNII：

X0FN2J413S

NSC Number：

67348

DSSTox ID：

DTXSID8044202

HScode：

29153900

Characteristics

PSA：

26.3

XLogP3：

3.4

Appearance：

Clear colorless Liquid

Density：

0.868

Melting Point：

-38.5 °C

Boiling Point：

210 °C

Flash Point：

187 °F

Refractive Index：

n 20/D 1.418(lit.)

Water Solubility：

miscible with alcohol, most fixed oils, organic solvents; insoluble in water

Storage Conditions：

Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.

Vapor Density：

5.9 (vs air)

Toxicity：

LD50 orl-rat: 3000 mg/kg AMIHBC 10,61,54

Explosive limit：

8.14%

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

24/25

RTECS Number：

AJ1400000

Precautionary statement(s)：

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

Hazard Statements：

H315

GHS Classification：

Not Classified

Drug Information

MeSH Entry Terms：

acetic acid octyl ester

Octyl acetate Use and Manufacturing

Methods of Manufacturing

Derived from acetylation of octanol.

Uses

Octyl Acetate is a flavoring agent that is a colorless liquid with a fruity odor resembling orange and jasmine. It is miscible in alcohol, oils, and other organic solvents, and insoluble in water. It is obtained by chemical synthesis.

Production

< 25,000 lb

Manufacturing Info：

Acetic acid, octyl ester: ACTIVE

Use Classification：

EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:172.26
XLogP3:3.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:8
Exact Mass:172.146329876
Monoisotopic Mass:172.146329876
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

1-Octanol

Sodium carbonate

Ammonium acetate

Acetic acid

Drug Function and Efficacy

Helps regulate breathing rhythm and induces a sense of tranquility.

This ingredient has been used in drugs with the following functions (note: it does not mean that the ingredient itself has the following health functions)

Related Drugs

FRANKINCENSE ESSENTIAL OIL- oil_oil
Manufacturer	Shenzhen Xiaomai Manufacturing Co., Ltd.

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Guide of Octyl acetate

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Drug Function and Efficacy
Related Drugs
Recommended Suppliers
Learn More Other Chemicals

Octyl acetate

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