2-methylcyclopentan-1-one

• ChemBase ID: 22228
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: O=C1C(C)CCC1
• Canonical SMILES: O=C1CCCC1C
• InChI: InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3
• InChIKey: ZIXLDMFVRPABBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclopentan-1-one
• IUPAC Traditional name: cyclopentanone, 2-methyl-
• Synonyms: 2-Methylcyclopentanone; 2-methylcyclopentan-1-one; 2-Methylcyclopentanone; 2-甲基环戊酮

Database IDs

• CAS Number: 1120-72-5
• EC Number: 214-318-4
• MDL Number: MFCD00001414
• PubChem SID: 160985535; 24857339
• PubChem CID: 14265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5866119
• LogD (pH = 7.4): 1.5866119
• Log P: 1.5866119
• Molar Refractivity: 28.2209 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139 °C(lit.); 139°C
• Flash Point: 26 °C; 78.8 °F
• Density: 0.917; 0.917 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)
• Hydrophobicity(logP): 0.825

Safety Information

• Storage Warning: FLAMMABLE
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• TSCA Listed: false
• 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

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C5H7(=O)

DETAILS

Sigma Aldrich - 288438

Packaging
5, 25 g in glass bottle