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3-METHYLCYCLOHEXANONE

3-METHYLCYCLOHEXANONE structure

CAS No:
591-24-2
Formula:
C7H12O
Chemical Name:
3-METHYLCYCLOHEXANONE
Synonyms:
(+/-)-3-METHYLCYCLOHEXANONE;3-METHYLCYCLOHEXANONE;FEMA 3947;(R,S)-3-Methyl-cyclohexanone;NSC 3709;3-methyl-cyclohexanon;Methyl-3 cyclohexanone-1;methyl-3cyclohexanone-1

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Description

CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID 3-Methylcyclohexanone has an acetone-like odor.

Liquid|Colourless liquid; camphoraceous odour

3-Methylcyclohexanone has an acetone-like odor.

3-METHYLCYCLOHEXANONE Basic Attributes

Molecular Weight：

112.17

Exact Mass：

112.17

BRN：

969804

EC Number：

209-710-7

NSC Number：

3709

TSCA：

TSCA listed

Color/Form：

Clear colorless to very slightly yellow

HScode：

29142200

Characteristics

PSA：

17.1

XLogP3：

1.25

Appearance：

Clear colorless to very slightly yellow Liquid

Density：

0.914 g/mL at 25 °C (lit.)

Melting Point：

-73 °C

Boiling Point：

169-170 °C (lit.)

Flash Point：

125 °F

Refractive Index：

n20/D1.446(lit.)

Water Solubility：

1.498g/L(20 ºC)

Storage Conditions：

Flammables area

Odor：

at 10.00 % in dipropylene glycol. minty camphor medicinal

Henrys Law Constant：

6.7×10-2mol/(m3Pa) at 25℃, Duchowicz et al. (2020)

Critical Temperature & Pressure：

Flammables area

Safety Information

Packing level：

III

Hazard category：

3.2

Transport codes：

UN 2297 3/PG 3

wgk germany：

hazard class code：

safety instructions：

36/37-23-16

RTECS Number：

GW1750100

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

RIDADR：

UN 2297 3/PG 3

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 122 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Human Exposure：

TLV-TWA: 20 ppm

3-METHYLCYCLOHEXANONE Use and Manufacturing

Uses

3-Methylcyclohexanone is used as a fragrant and flavouring agent.

Manufacturing Info：

Cyclohexanone, 3-methyl-: ACTIVE

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:112.17
XLogP3:1.4
Hydrogen Bond Acceptor Count:1
Exact Mass:112.088815002
Monoisotopic Mass:112.088815002
Topological Polar Surface Area:17.1
Heavy Atom Count:8
Complexity:96.6
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-METHYLCYCLOHEXANONE

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Use and Manufacturing
Computed Properties

3-METHYLCYCLOHEXANONE

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