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3,7-Dimethyl-6-octanolide

3,7-Dimethyl-6-octanolide structure

CAS No:
499-54-7
Formula:
C10H18O2
Chemical Name:
3,7-Dimethyl-6-octanolide
Synonyms:
2-Oxepanone,4-methyl-7-(1-methylethyl)-;4-Methyl-7-(1-methylethyl)-2-oxepanone;3,7-Dimethyl-6-octanolide;7-(1-Methylethyl)-4-methyl-2-oxepanone;4-Methyl-7-isopropyl-ε-caprolactone;4-Methyl-7-isopropyloxepan-2-one;7-Isopropyl-4-methyloxepan-2-one
Categories:
Cosmetic Ingredient > Perfuming

Description

6-Hydroxy-3,7-dimethyl octanoic acid, lactone has a maple syrup or brown-sugar odor

colourless, low-melting solid with a maple syrup or brown sugar odour

7-isopropyl-4-methyloxepan-2-one is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.

3,7-Dimethyl-6-octanolide Basic Attributes

Molecular Weight：

170.24872

Exact Mass：

170.25

EC Number：

207-882-8

UNII：

30YQY8O31P

Characteristics

PSA：

26.3

XLogP3：

2.37420

Appearance：

colourless, low-melting solid with a maple syrup or brown sugar odour

Density：

0.926g/cm3

Boiling Point：

248.3ºC at 760mmHg

Flash Point：

96.6ºC

Refractive Index：

1.435

Water Solubility：

very soluble in water and soluble in alcohol

Vapor Pressure：

0.0244mmHg at 25°C

3,7-Dimethyl-6-octanolide Use and Manufacturing

Methods of Manufacturing

Catalyzed cyclization with 6-hydroxycitronellic acid in the presence of sodium acetate and acetic anhydride, then hydrogenated with calcium carbonate and Pd/H2 to obtain two isomers, which were then obtained by fractional distillation.

Uses

spices. Mainly used in baked goods and confectionery products.

Manufacturing Info：

2-Oxepanone, 4-methyl-7-(1-methylethyl)-: INACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:170.25
XLogP3:2.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:170.130679813
Monoisotopic Mass:170.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:163
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sodium acetate trihydrate

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Guide of 3,7-Dimethyl-6-octanolide

Description
Basic Attributes
Characteristics
Use and Manufacturing
Computed Properties
Material
Learn More Other Chemicals

3,7-Dimethyl-6-octanolide

SDS

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