4-Hydroxy-4-methylcyclohexanone

HCID 28539

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17429-02-6
Standard SMILES: CC1(O)CCC(=O)CC1
InChIKey: MACNVPBGMHPCML-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: 4-Hydroxy-4-methylcyclohexanone
IUPAC: 4-hydroxy-4-methylcyclohexan-1-one
English name: 4-Methyl-4-hydroxycyclohexanone
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

4-Hydroxy-4-methylcyclohexanone17429-02-6Cyclohexanone, 4-hydroxy-4-methyl-DTXSID40169807RefChem:99219DTXCID5092298MACNVPBGMHPCML-UHFFFAOYSA-N4-hydroxy-4-methylcyclohexan-1-one4-Methyl-4-hydroxycyclohexanoneMFCD136594044-hydroxy-4-methyl-cyclohexanoneSCHEMBL607485

Show more names

EOS-612414β-Hydroxy-4-methyl-1-cyclohexanone

orb2939887TYD-00693AKOS014316355EBC-618188HY-W036733SB84304AS-47438SY111520

Database identifiers

CAS: 17429-02-6
PubChem CID: 28539
DTXSID: DTXSID40169807
EC Number: 819-781-1
Nikkaji: J100.356I

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 119

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

Physicochemical properties

Melting point: 199 · 199-200℃
Boiling point: 222.1 · 222.1±33.0 °C(Predicted)
Density: 1.082 · 1.082±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
form: 38 °C · 38°C Liquid
pka: 14.69 · 14.69±0.20(Predicted)
color: White to light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazards SummarySee Cyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Hydroxy-4-methylcyclohexanone is a useful synthetic reagent extracted from patent JP2009022162A. 4-Hydroxy-4-methylcyclohexanone can be used to synthesize trans-4-amino-1-methylcyclohexanol which is intermediate of pharmaceutical synthesis[1].