2-heptylcyclopentan-1-one

• ChemBase ID: 85745
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: O=C1C(CCC1)CCCCCCC
• Canonical SMILES: CCCCCCCC1CCCC1=O
• InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
• InChIKey: PJXHBTZLHITWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptylcyclopentan-1-one
• IUPAC Traditional name: cyclopentanone, 2-heptyl-
• Synonyms: 2-n-Heptylcyclopentanone; 2-heptylcyclopentanone; 2-heptylcyclopentan-1-one; 2-正庚基环戊酮

Database IDs

• CAS Number: 137-03-1
• EC Number: 205-273-1
• MDL Number: MFCD00019315
• PubChem SID: 162072861
• PubChem CID: 8710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.254024
• LogD (pH = 7.4): 4.254024
• Log P: 4.254024
• Molar Refractivity: 55.8269 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 264°C
• Density: 0.88

Safety Information

• RTECS: GY4950000
• TSCA Listed: 是
• GHS Hazard statements: H303-H313
• GHS Precautionary statements: P312

Product Information

• Purity: 97%; 98%