3,5-dimethylcyclopentane-1,2-dione

• ChemBase ID: 148214
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CC1CC(C(=O)C1=O)C
• Canonical SMILES: CC1CC(C(=O)C1=O)C
• InChI: InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3
• InChIKey: MIDXCONKKJTLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylcyclopentane-1,2-dione
• IUPAC Traditional name: 3,5-dimethylcyclopentane-1,2-dione
• Synonyms: 3,5-Dimethyl-1,2-cyclopentadione; 3,5-二甲基-1,2-环戊二酮

Database IDs

• CAS Number: 13494-07-0
• EC Number: 236-811-3
• MDL Number: MFCD00143076
• PubChem SID: 162242391; 24901597
• PubChem CID: 61634
• FEMA ID: 3269
• Council of Europe Number: 2234
• Flavis Number: 7.076

CALCULATED PROPERTIES

• Acid pKa: 16.431719
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9742491
• LogD (pH = 7.4): 1.9742491
• Log P: 1.9742491
• Molar Refractivity: 33.5404 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: 87-95 °C(lit.)
• Organoleptic: coffee; sweet

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

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

DETAILS

Sigma Aldrich - W326909

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