2-methylcyclopent-2-en-1-one

• ChemBase ID: 146088
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: CC1=CCCC1=O
• Canonical SMILES: O=C1CCC=C1C
• InChI: InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3
• InChIKey: ZSBWUNDRDHVNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1120-73-6
• MDL Number: MFCD00012275
• PubChem SID: 162240287; 24858352
• PubChem CID: 14266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4369996
• LogD (pH = 7.4): 1.4369996
• Log P: 1.4369996
• Molar Refractivity: 29.0968 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: 104 - 106°C
• Boiling Point: 158-161 °C(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 0.979 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)
• Hydrophobicity(logP): 0.491

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C5H5(=O)

DETAILS

Sigma Aldrich - 304190

Packaging
1, 5 g in glass bottle