3-methylcyclopentane-1,2-dione

• ChemBase ID: 85633
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O=C1C(=O)CCC1C
• Canonical SMILES: CC1CCC(=O)C1=O
• InChI: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
• InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentane-1,2-dione
• IUPAC Traditional name: 3-methylcyclopentane-1,2-dione
• Synonyms: Cyclotene; Methyl cyclopentenolone; 2-Hydroxy-3-methyl-2-cyclopenten-1-one; Maple lactone; 3-Methyl-1,2-cyclopentanedione; 3-Methylcyclopentane-1,2-dione; 3-methylcyclopentane-1,2-dione; 甲基环戊烯醇酮; 2-羟基-3-甲基-2-环戊烯酮; 槭树内酯; 3-甲基-1,2-环戊二酮; 3-甲基环戊烷-1,2-二酮

Database IDs

• CAS Number: 765-70-8
• EC Number: 212-154-8
• MDL Number: MFCD00001417
• Beilstein Number: 2076520
• PubChem SID: 162072749; 24901268; 24884742; 24850751
• PubChem CID: 61209
• FEMA ID: 2700
• Council of Europe Number: 758
• Flavis Number: 7.056

CALCULATED PROPERTIES

• Acid pKa: 16.136995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4312629
• LogD (pH = 7.4): 1.4312629
• Log P: 1.4312629
• Molar Refractivity: 28.9659 cm^3
• Polarizability: 11.225105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107°C; 104-108 °C; 104-108 °C(lit.); 105-107 °C
• Organoleptic: caramel; maple; smoky; coffee; nutty

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: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 98+%; 99%
• Grade: Halal; Kosher; NI; purum
• Impurities: ≤0.3% water
• Quality: is present in aqueous solution as 2-hydroxy-3-methyl-2-cyclopenten-1-one
• Empirical Formula (Hill Notation): C6H8O2

DETAILS

Sigma Aldrich - 178500

Packaging
10 g in glass bottle

Sigma Aldrich - W270008

Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
100, 250 g in poly bottle
25 kg in fiber drum