(3R)-3-methylcyclohexan-1-one

• ChemBase ID: 150733
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C[C@@H]1CCCC(=O)C1
• Canonical SMILES: C[C@@H]1CCCC(=O)C1
• InChI: InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1
• InChIKey: UJBOOUHRTQVGRU-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-methylcyclohexan-1-one
• IUPAC Traditional name: (3R)-3-methylcyclohexan-1-one
• Synonyms: (R)-(+)-3-Methylcyclohexanone; (R)-(+)-3-甲基环己酮

Database IDs

• CAS Number: 13368-65-5
• EC Number: 236-438-6
• MDL Number: MFCD00062999
• PubChem SID: 162244894; 24896880
• PubChem CID: 83384

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: 168-169 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.916 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Optical Rotation: [α]24/D +13.5°, neat

Safety Information

• UN Number: 2297
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• 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: 98%
• Optical Purity: ee: 99% (GLC)
• Linear Formula: CH3C6H9(=O)

DETAILS

Sigma Aldrich - M38583

Packaging
5 g in glass bottle