3-methylnonan-3-ol

• ChemBase ID: 112664
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCCC(C)(O)CC
• Canonical SMILES: CCCCCCC(CC)(O)C
• InChI: InChI=1S/C10H22O/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3
• InChIKey: VZBFPIMCUSPDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnonan-3-ol
• IUPAC Traditional name: 3-methylnonan-3-ol
• Synonyms: 3-METHYL NONANOL-3; Ethyl n-hexyl methyl carbinol; 3-Methyl-3-nonanol; 3-甲基-3-壬醇

Database IDs

• CAS Number: 21078-72-8
• EC Number: 244-195-2
• MDL Number: MFCD00046612
• PubChem SID: 162106758
• PubChem CID: 89428

CALCULATED PROPERTIES

• Acid pKa: 19.094189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.358702
• LogD (pH = 7.4): 3.358702
• Log P: 3.358702
• Molar Refractivity: 49.5189 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05225235

MP Biomedicals Rare Chemical collection