2-pentylcyclopent-2-en-1-one

• ChemBase ID: 119076
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(=CCCC1=O)CCCCC
• Canonical SMILES: CCCCCC1=CCCC1=O
• InChI: InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3
• InChIKey: ILHZVKAXFCDFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-cyclopenten-1-one, 2-pentyl-
• Synonyms: 2-pentylcyclopent-2-enone; 2-Pentyl-2-cyclopenten-1-one; 2-戊基-2-环戊烯-1-酮

Database IDs

• CAS Number: 25564-22-1
• EC Number: 247-104-4
• MDL Number: MFCD00036631
• PubChem SID: 162107281; 24862510
• PubChem CID: 117549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2152743
• LogD (pH = 7.4): 3.2152743
• Log P: 3.2152743
• Molar Refractivity: 47.5008 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116 °C/15 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.921 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• RTECS: GY7310000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)4C5H5(=O)