2-hexylcyclopentan-1-one

• ChemBase ID: 119858
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C1(=O)C(CCC1)CCCCCC
• Canonical SMILES: CCCCCCC1CCCC1=O
• InChI: InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3
• InChIKey: JTHVYOIHZNYRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexylcyclopentan-1-one
• IUPAC Traditional name: cyclopentanone, 2-hexyl-
• Synonyms: 2-hexylcyclopentanone; 2-hexylcyclopentan-1-one; 2-n-Hexylcyclopentanone; 2-正己基环戊酮

Database IDs

• CAS Number: 13074-65-2
• EC Number: 235-970-6
• MDL Number: MFCD00059516
• Beilstein Number: 2041950
• PubChem SID: 162108189
• PubChem CID: 114454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8094552
• LogD (pH = 7.4): 3.8094552
• Log P: 3.8094552
• Molar Refractivity: 51.2259 cm^3
• Polarizability: 20.341894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/10mm
• Flash Point: 112°C(233°F)
• Density: 0.890
• Refractive Index: 1.4495
• Hydrophobicity(logP): 3.47

Safety Information

• RTECS: GY4972000
• TSCA Listed: 是

Product Information

• Purity: 95%; 97%; 98%