3-methylcyclohexane-1,2-dione

• ChemBase ID: 146780
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CC1CCCC(=O)C1=O
• Canonical SMILES: O=C1C(C)CCCC1=O
• InChI: InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
• InChIKey: JDXJKLGWPNXSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohexane-1,2-dione
• IUPAC Traditional name: 3-methylcyclohexane-1,2-dione
• Synonyms: 3-Methyl-1,2-cyclohexanedione; 3-Methylcyclohexane-1,2-dione; 3-甲基-1,2-环己二酮; 3-甲基环己烷-1,2-二酮

Database IDs

• CAS Number: 3008-43-3
• EC Number: 221-122-2
• MDL Number: MFCD00209518
• PubChem SID: 24901626; 162240972
• PubChem CID: 3321360
• FEMA ID: 3305
• Council of Europe Number: 2311
• Flavis Number: 7.08

CALCULATED PROPERTIES

• Acid pKa: 17.045855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8758316
• LogD (pH = 7.4): 1.8758316
• Log P: 1.8758316
• Molar Refractivity: 33.5669 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C; 61-63 °C(lit.)
• Boiling Point: 69-72 °C/1 mmHg(lit.); 69-72°C/1mm

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: ≥98%; 98+%
• Grade: FG; Halal; NI
• Linear Formula: CH3C6H7(=O)2

DETAILS

Sigma Aldrich - W330507

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle