4-methylcyclohexan-1-one

• ChemBase ID: 89460
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=C1CCC(CC1)C
• Canonical SMILES: CC1CCC(=O)CC1
• InChI: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
• InChIKey: VGVHNLRUAMRIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexan-1-one
• IUPAC Traditional name: 4-methylcyclohexanone
• Synonyms: Tetrahydro-p-cresol; 4-Methylcyclohexanone; 4-methylcyclohexanone; 4-Methyl-1-oxocyclohexane; 4-Methylcyclohexan-1-one 98%; 4-Methylcyclohexan-1-one 96%; 四氢对甲酚; 4-甲基环己酮

Database IDs

• CAS Number: 589-92-4
• EC Number: 209-665-3
• MDL Number: MFCD00001643
• Beilstein Number: 506746
• PubChem SID: 162076340; 24850461; 24901949; 24884670
• PubChem CID: 11525
• FEMA ID: 3948

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

• Melting Point: -41°C; -41°C
• Boiling Point: 169-171 °C(lit.); 169-171°C; 169-171°C; 72-74°C
• Flash Point: 118.4 °F; 48 °C; 48°C; 48°C(118°F)
• Density: 0.914; 0.914 g/mL at 25 °C(lit.)
• Refractive Index: 1.445; 1.4450; n20/D 1.4443(lit.); n20/D 1.445

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: GW1750200
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2297; UN2297
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22
• Safety Statements: 16-36; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥99%; 95+%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H9(=O)

DETAILS

Sigma Aldrich - 173614

Packaging
25, 100, 500 mL in glass bottle

Sigma Aldrich - W394807

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum