2-methyloct-1-ene

• ChemBase ID: 73732
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: C=C(CCCCCC)C
• Canonical SMILES: CCCCCCC(=C)C
• InChI: InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3
• InChIKey: FBEDQPGLIKZGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloct-1-ene
• IUPAC Traditional name: 1-octene, 2-methyl-
• Synonyms: 2-METHYL-1-OCTENE; 2-Methyloct-1-ene

Database IDs

• CAS Number: 4588-18-5
• MDL Number: MFCD00048902
• PubChem SID: 162038651
• PubChem CID: 78335

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9596486
• LogD (pH = 7.4): 3.9596486
• Log P: 3.9596486
• Molar Refractivity: 42.9363 cm^3
• Polarizability: 17.142464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable

DETAILS

MP Biomedicals - 05225244

MP Biomedicals Rare Chemical collection