Grundinformationen
- Standard-SMILES
CC1CCC(=O)CC1- InChIKey
VGVHNLRUAMRIEW-UHFFFAOYSA-N- Summenformel
- C7H12O
- Durchschnittliche Molmasse
- 112,17 g/mol
- Monoisotopische Masse
- 112,088815
Überblick
4-methylcyclohexanone is a member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4. It has a role as a flavouring agent and a plant metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 4-Methylcyclohexanone
- IUPAC
- 4-methylcyclohexan-1-one
- Lokaler Name
- Methylcyclohexanon
- Englischer Name
- Methylcyclohexanone
- Summenformel
- C21H36O3
- Molmasse
- 336.51
Namen und Synonyme
4-METHYLCYCLOHEXANONE589-92-44-methylcyclohexan-1-oneCyclohexanone, 4-methyl-4-Methyl-1-cyclohexanoneMetylocykloheksanonMethyl-4 cyclohexanone-1Cyclohexanone, methyl-Methyl-4 cyclohexanone-1 [French]NSC 3816EINECS 209-665-3Metylocykloheksanon [Polish]
Weitere Namen anzeigen
Methylcyclohexanonemethyl-cyclohexanonMethylcyclohexanonemixtureMethylcyclohexanone(general)methylcyclohexanone(mixedisomers)Methylcyclohexanone, isomer mixtureMethylcyclohexanon (Isomerengemisch)methylcyclohexanone,mixtureofisomers
CYCLOHEXANONE,4-METHYLBRN 0506746AI3-159160L1R78K79SNSC-3816EINECS 215-556-1DTXSID5060435FEMA NO. 3948
Datenbank-Bezeichner
- CAS
1331-22-2、589-92-4- PubChem CID
- 11525
- DTXSID
DTXSID5060435- ChEBI
CHEBI:195392- UNII
- 0L1R78K79S
- EC Number
- 209-665-3
- Nikkaji
- J1.213K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 86,6
Experimentelle und physikochemische Eigenschaften
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesCoriolis coupling
LogP
1.38
1.38
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.924-0.934
Solubility
insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
169.00 to 171.00 °C. @ 760.00 mm Hg
169-171 °C
Melting Point-40.6 °C
Vapor Pressure1.5 [mmHg]
Refractive Index1.441-1.452
Physical Description
Clear light yellow liquid; [Sigma-Aldrich MSDS]
Liquid
Colourless liquid; musty animalistic odour
Physikochemische Eigenschaften
- Siedepunkt
- 167 · 167-169 °C(lit.)
- Dichte
- 0.914 g/mL · 0.914 g/mL at 20 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.446
- Flammpunkt
- 48 °C · 48 °C
- Dielectric constant
- 18 · 18.0(89℃)
- EPA chemische Informationen
- Methylcyclohexanone (1331-22-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 96 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: Cyclohexanone, methyl-
Status: Active Update: 10-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25117
Methylcyclohexanone (mixture of isomers): Does not have an individual approval but may be used under an appropriate group standard
4-Methylcyclohexanone: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
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 change in cardiac rate and lowered blood pressure in intravenous lethal-dose studies of dogs; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable liquids - Category 3
Sicherheit und Schutzausrüstung
Threshold Limit Values (TLV)20.0 [ppm]
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2297
- RTECS-Nr.
- GW1575000
- risk_code
- 10-22
- hazard_code
- Xn
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Cyclohexanone, 4-methyl-: ACTIVE
Cyclohexanone, methyl-: ACTIVE
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