3-methylcyclopentan-1-one

• ChemBase ID: 108457
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CC1CCC(=O)C1
• Canonical SMILES: CC1CCC(=O)C1
• InChI: InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
• InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentan-1-one
• IUPAC Traditional name: 3-methylcyclopentan-1-one
• Synonyms: 3-Methylcyclopentanone; 3-METHYLCYCLOPENTANONE; 3-甲基环戊酮

Database IDs

• CAS Number: 1757-42-2
• EC Number: 217-148-9
• MDL Number: MFCD00001416
• Beilstein Number: 1305074
• PubChem SID: 162095486; 24849690
• PubChem CID: 15650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3306447
• LogD (pH = 7.4): 1.3306447
• Log P: 1.3306447
• Molar Refractivity: 28.195 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

• Melting Point: -58°C
• Boiling Point: 144-146°C; 145 °C(lit.)
• Flash Point: 34 °C; 36°C(96°F); 93.2 °F
• Density: 0.913 g/mL at 25 °C(lit.); 0.914
• Refractive Index: 1.4340; n20/D 1.434; n20/D 1.434(lit.)

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3C5H7(=O)

DETAILS

Sigma Aldrich - 157643

Packaging
5 g in glass bottle