3-methylnonan-4-one

• ChemBase ID: 112367
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCCC(=O)C(C)CC
• Canonical SMILES: CCCCCC(=O)C(CC)C
• InChI: InChI=1S/C10H20O/c1-4-6-7-8-10(11)9(3)5-2/h9H,4-8H2,1-3H3
• InChIKey: SAXOGZBJENMQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnonan-4-one
• IUPAC Traditional name: 3-methylnonan-4-one
• Synonyms: 3-METHYL-4-NONANONE

Database IDs

• CAS Number: 35778-39-3
• PubChem SID: 162098181
• PubChem CID: 142028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8286123
• LogD (pH = 7.4): 3.8286123
• Log P: 3.8286123
• Molar Refractivity: 48.427097 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223634

MP Biomedicals Rare Chemical collection