2,6,8-trimethylnonan-4-one

• ChemBase ID: 110554
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: CC(C)CC(C)CC(=O)CC(C)C
• Canonical SMILES: CC(CC(CC(=O)CC(C)C)C)C
• InChI: InChI=1S/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3
• InChIKey: GFWVDQCGGDBTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethylnonan-4-one
• IUPAC Traditional name: 2,6,8-trimethylnonan-4-one
• Synonyms: 2,6,8-Trimethyl-4-nonanone; 2,6,8-TRIMETHYL-4-NONANONE; 2,6,8-三甲基-4-壬酮

Database IDs

• CAS Number: 123-18-2
• EC Number: 204-607-3
• MDL Number: MFCD00048361
• PubChem SID: 162096451
• PubChem CID: 61057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.146683
• LogD (pH = 7.4): 4.146683
• Log P: 4.146683
• Molar Refractivity: 57.4984 cm^3
• Polarizability: 22.924746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05215515

MP Biomedicals Rare Chemical collection