3-methylcyclopent-2-en-1-one

• ChemBase ID: 69665
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: C1(=O)C=C(CC1)C
• Canonical SMILES: CC1=CC(=O)CC1
• InChI: InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
• InChIKey: CHCCBPDEADMNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-cyclopenten-1-one, 3-methyl-
• Synonyms: 3-Methyl-2-cyclopentenone; 3-Methyl-2-cyclopentenone; 3-Methyl-2-cyclopenten-1-one; 3-Methyl-2-cyclopenten-1-one; 3-Methyl-1-oxocyclopent-2-ene; 3-Methylcyclopent-2-en-1-one; 3-甲基-2-环戊烯-1-酮; 3-甲基-2-环戊烯-1-酮

Database IDs

• CAS Number: 2758-18-1
• EC Number: 220-421-5
• MDL Number: MFCD00001403
• Beilstein Number: 1280476
• PubChem SID: 24848744; 162035391
• PubChem CID: 17691
• FEMA ID: 3435
• Flavis Number: 7.112

CALCULATED PROPERTIES

• Acid pKa: 17.31254
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2848103
• LogD (pH = 7.4): 1.2848103
• Log P: 1.2848103
• Molar Refractivity: 29.0217 cm^3
• Polarizability: 10.882095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2°C; 3°C; 3-5 °C(lit.)
• Boiling Point: 185-186°C; 72-74°C/15mm; 74 °C/15 mmHg(lit.)
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)
• Density: 0.971 g/mL at 25 °C(lit.); 0.98; 0.980
• Refractive Index: 1.4890; n20/D 1.488(lit.); n20/D 1.489
• Organoleptic: fatty; fruity; vanilla

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 是
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; ≥97.0% (GC); 95+%; 97%; 98%; 98%, stab. with 0.1% hydroquinone
• Grade: technical
• Linear Formula: CH3C5H5(=O)

DETAILS

Sigma Aldrich - W343501

Features and Benefits
Sweet, fruity, fatty, stinging, chemical

Sigma Aldrich - 145777

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W343502

Packaging
25, 100 g in glass bottle