3,4-dimethylcyclopentane-1,2-dione

• ChemBase ID: 148502
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CC1CC(=O)C(=O)C1C
• Canonical SMILES: CC1CC(=O)C(=O)C1C
• InChI: InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3
• InChIKey: WGAVDEVFJDQIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylcyclopentane-1,2-dione
• IUPAC Traditional name: 3,4-dimethylcyclopentane-1,2-dione
• Synonyms: 3,4-Dimethyl-1,2-cyclopentadione; 3,4-二甲基-1,2-环戊二酮

Database IDs

• CAS Number: 13494-06-9
• EC Number: 236-810-8
• MDL Number: MFCD00143063
• PubChem SID: 24901596; 162242677
• PubChem CID: 61633
• FEMA ID: 3268
• Council of Europe Number: 2234
• Flavis Number: 7.075

CALCULATED PROPERTIES

• Acid pKa: 16.713095
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.718282
• LogD (pH = 7.4): 1.718282
• Log P: 1.718282
• Molar Refractivity: 33.5145 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: 68-72 °C(lit.)
• Organoleptic: anise; herbaceous

Safety Information

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

Product Information

• Purity: ≥97%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H10O2

DETAILS

Sigma Aldrich - W326801

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
25 g in glass bottle
Packaged in glass bottles