heptylcyclohexane

• ChemBase ID: 112345
• Molecular Formular: C13H26
• Molecular Mass: 182.34554
• Monoisotopic Mass: 182.20345083
• SMILES: CCCCCCCC1CCCCC1
• Canonical SMILES: CCCCCCCC1CCCCC1
• InChI: InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3
• InChIKey: MSTLSCNJAHAQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptylcyclohexane
• IUPAC Traditional name: heptylcyclohexane
• Synonyms: n-HEPTYL CYCLOHEXANE

Database IDs

• CAS Number: 5617-41-4
• PubChem SID: 162097510
• PubChem CID: 21832

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.621843
• LogD (pH = 7.4): 5.621843
• Log P: 5.621843
• Molar Refractivity: 59.7606 cm^3
• Polarizability: 24.011545 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 244°C
• Density: 0.81 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05223579

MP Biomedicals Rare Chemical collection