2-acetylcyclopentan-1-one

• ChemBase ID: 146180
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CC(=O)C1CCCC1=O
• Canonical SMILES: CC(=O)C1CCCC1=O
• InChI: InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3
• InChIKey: OSWDNIFICGLKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylcyclopentan-1-one
• IUPAC Traditional name: cyclopentanone, 2-acetyl-
• Synonyms: 2-Acetylcyclopentanone; 2-Acetylcyclopentanone; 2-乙酰基环戊酮

Database IDs

• CAS Number: 1670-46-8
• EC Number: 216-797-5
• MDL Number: MFCD00001413
• Beilstein Number: 1857601
• PubChem SID: 162240379; 24850653
• PubChem CID: 98471

CALCULATED PROPERTIES

• Acid pKa: 6.4596634
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0630907
• LogD (pH = 7.4): 0.14955169
• Log P: 1.10793
• Molar Refractivity: 33.4892 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-75 °C/8 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 1.043 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)

Safety Information

• RTECS: GY4728000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3COC5H7(=O)

DETAILS

Sigma Aldrich - 179779

Packaging
5, 25, 100 g in glass bottle