4-propylheptane

• ChemBase ID: 111891
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCCC(CCC)CCC
• Canonical SMILES: CCCC(CCC)CCC
• InChI: InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3
• InChIKey: ABYGSZMCWVXFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylheptane
• IUPAC Traditional name: heptane, 4-propyl-
• Synonyms: 4-PROPYLHEPTANE

Database IDs

• CAS Number: 3178-29-8
• PubChem SID: 162096810
• PubChem CID: 137855

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.751863
• LogD (pH = 7.4): 4.751863
• Log P: 4.751863
• Molar Refractivity: 47.7598 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 05221578

MP Biomedicals Rare Chemical collection