3,4,5-trimethylheptane

• ChemBase ID: 81170
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCC(C(C(CC)C)C)C
• Canonical SMILES: CCC(C(C(CC)C)C)C
• InChI: InChI=1S/C10H22/c1-6-8(3)10(5)9(4)7-2/h8-10H,6-7H2,1-5H3
• InChIKey: LJIIBBYARMPSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethylheptane
• IUPAC Traditional name: heptane, 3,4,5-trimethyl-
• Synonyms: 3,4,5-Trimethylheptane

Database IDs

• CAS Number: 20278-89-1
• MDL Number: MFCD00048650
• PubChem SID: 162068289
• PubChem CID: 89304

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.436764
• LogD (pH = 7.4): 4.436764
• Log P: 4.436764
• Molar Refractivity: 47.655 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant