3-Methylcyclohexanone

HCID 11567

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Basic information

CAS: 591-24-2
Standard SMILES: CC1CCCC(=O)C1
InChIKey: UJBOOUHRTQVGRU-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Overview

3-methylcyclohexanone is a member of cyclohexanones.

Names & identifiers

Preferred name: 3-Methylcyclohexanone
IUPAC: 3-methylcyclohexan-1-one
English name: 3-methylcyclohexan-1-one
Molecular formula: C7H12O
Molecular weight: 0

Names & synonyms

3-METHYLCYCLOHEXANONE3-methylcyclohexan-1-oneCyclohexanone, 3-methyl-Methyl-3 cyclohexanone-1Methyl-3 cyclohexanone-1 [French]NSC 3709EINECS 209-710-7Tetrahydro-m-cresolBRN 0969804255L4HTY2BAI3-05634NSC-3709

Show more names

FEMA NO. 3947DTXSID50862256(RS)-3-METHYLCYCLOHEXANONE2-07-00-00018 (Beilstein Handbook Reference)3-METHYLCYCLOHEXANONE [FHFI]TetrahydromcresolCyclohexanone, 3methylMethyl3 cyclohexanone1

Database identifiers

CAS: 591-24-2、625-96-7
PubChem CID: 11567
DTXSID: DTXSID50862256
ChEBI: CHEBI:195391
UNII: 255L4HTY2B
EC Number: 209-710-7
Nikkaji: J1.214I

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 96.6

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.914-0.919

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point169-170 °C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 123 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Cyclohexanone, 3-methyl-

Regulation (EC) No 1334/2008 (amended)

Status: Active Update: 15-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25161

3-Methylcyclohexanone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards Summary · 1 item

TLV Basis is liver effects and CNS impairment. TLV-TWA is 20 ppm for Methylcyclohexanone (mixture of the 3 isomers), CAS number 1331-22-2. Causes liver toxicity in feeding study of rats. [ACGIH] Causes changes in cardiac rate and lowered blood pressure in intravenous lethal-dose studies of dogs (LDLo = 310 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; Harmful by ingestion, inhalation, and skin absorption; [Acros Organics MSDS] See Cyclohexanone.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)