1-(cyclopent-1-en-1-yl)ethan-1-one

• ChemBase ID: 139923
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: CC(=O)C1=CCCC1
• Canonical SMILES: CC(=O)C1=CCCC1
• InChI: InChI=1S/C7H10O/c1-6(8)7-4-2-3-5-7/h4H,2-3,5H2,1H3
• InChIKey: SLNPSLWTEUJUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopent-1-en-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(cyclopent-1-en-1-yl)ethanone
• Synonyms: 1-Acetyl-1-cyclopentene; 1-乙酰基-1-环戊烯

Database IDs

• CAS Number: 16112-10-0
• MDL Number: MFCD00799464
• PubChem SID: 24870347; 162234170
• PubChem CID: 192925

CALCULATED PROPERTIES

• Acid pKa: 19.70034
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.625601
• LogD (pH = 7.4): 1.625601
• Log P: 1.625601
• Molar Refractivity: 33.6719 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/20 mmHg(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 0.955 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C5H7COCH3

DETAILS

Sigma Aldrich - 466433

Packaging
1, 5 g in glass bottle