3,6-dimethyloctane

• ChemBase ID: 81083
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCC(CCC(CC)C)C
• Canonical SMILES: CCC(CCC(CC)C)C
• InChI: InChI=1S/C10H22/c1-5-9(3)7-8-10(4)6-2/h9-10H,5-8H2,1-4H3
• InChIKey: JEEQUUSFXYRPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyloctane
• IUPAC Traditional name: octane, 3,6-dimethyl-
• Synonyms: 3,6-Dimethyloctane

Database IDs

• CAS Number: 15869-94-0
• MDL Number: MFCD00039931
• PubChem SID: 162068202
• PubChem CID: 85927

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5943136
• LogD (pH = 7.4): 4.5943136
• Log P: 4.5943136
• Molar Refractivity: 47.7074 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160°C
• Flash Point: 51.7°C
• Density: 0.740
• Refractive Index: 1.4145

Safety Information

• Storage Warning: Flammable/Irritant