3-methylcyclohexan-1-one

• ChemBase ID: 110911
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC1CCCC(=O)C1
• Canonical SMILES: CC1CCCC(=O)C1
• InChI: InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
• InChIKey: UJBOOUHRTQVGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohexan-1-one
• IUPAC Traditional name: 3-methylcyclohexanone
• Synonyms: 3-methylcyclohexanone; m-METHYLCYCLOHEXANONE; Tetrahydro-m-cresol; 3-Methylcyclohexanone; 四氢间甲酚; 3-甲基环己酮

Database IDs

• CAS Number: 591-24-2
• EC Number: 209-710-7
• MDL Number: MFCD00001639
• Beilstein Number: 969804
• PubChem SID: 24896881; 162096025; 24901948; 24884666
• PubChem CID: 11567
• FEMA ID: 3947
• Flavis Number: 7.18

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7752134
• LogD (pH = 7.4): 1.7752134
• Log P: 1.7752134
• Molar Refractivity: 32.796 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446; n20/D 1.446(lit.)
• Organoleptic: camphoraceous; medicinal; minty

Safety Information

• RTECS: GW1750100
• UN Number: 2297
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2297 3/PG 3

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3C6H9(=O)

DETAILS

MP Biomedicals - 05216939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M38605

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - W394718

Biochem/physiol Actions
Odor at 1.0%
Taste at 15 ppm
General description
Natural Occurrence: Peppermint oil, cornmint oil, penny royal oil, buchu oil and heater beef fat.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum