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Methyl 2-octynoate

Methyl 2-octynoate structure

CAS No:
111-12-6
Formula:
C9H14O2
Chemical Name:
Methyl 2-octynoate
Synonyms:
2-Octynoic acid,methyl ester;Folione;Methyl 2-octynoate;Vert de violette,artificial;Methyl 2-octynate;Methyl pentylacetylenecarboxylate;NSC 72098;53073-28-2
Categories:
Cosmetic Ingredient > Perfuming

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Description

Colourless to slightly yellow liquid; Powerful, unpleasant odour. Violet like when diluted.

Methyl 2-octynoate is a fatty acid ester.

Methyl 2-octynoate Basic Attributes

Molecular Weight：

154.21

Exact Mass：

154.21

BRN：

1756887

EC Number：

203-836-6

UNII：

0TTP6YT2T3

NSC Number：

72098

DSSTox ID：

DTXSID9047093

HScode：

2916190090

Characteristics

PSA：

26.3

XLogP3：

3.2

Appearance：

Colourless to slightly yellow liquid; Powerful, unpleasant odour. Violet like when diluted.

Density：

0.9±0.1 g/cm3

Boiling Point：

78 °C @ Press: 4 Torr

Flash Point：

192 °F

Refractive Index：

1.444

Water Solubility：

Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in water, glycerin

Storage Conditions：

2-8°C

Vapor Pressure：

0.125mmHg at 25°C

Safety Information

wgk germany：

hazard class code：

22-38

safety instructions：

26-36

RTECS Number：

RI2735000

Marks：

Precautionary statement(s)：

P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, P501

Hazard Statements：

H302-H315

GHS Classification：

|Warning|H302 (97.61%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 1757 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

methyl 2-octynoate

Methyl 2-octynoate Use and Manufacturing

Methods of Manufacturing

From heptyl aldehyde through heptyne, octynoic acid is obtained and then esterified.

Uses

GB 2760-1996 stipulates the allowable spices. It is mainly used to prepare flavors of cucumber, banana, strawberry, peach, pear, mint, melon, milk, berries and wine.

Manufacturing Info：

2-Octynoic acid, methyl ester: ACTIVE

Use Classification：

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:154.21
XLogP3:3.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:154.099379685
Monoisotopic Mass:154.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Methanol

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Guide of Methyl 2-octynoate

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

Methyl 2-octynoate

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