5-methylnonan-5-ol

• ChemBase ID: 112003
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCC(C)(O)CCCC
• Canonical SMILES: CCCCC(CCCC)(O)C
• InChI: InChI=1S/C10H22O/c1-4-6-8-10(3,11)9-7-5-2/h11H,4-9H2,1-3H3
• InChIKey: AGSIGVZAVLOKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylnonan-5-ol
• IUPAC Traditional name: 5-methylnonan-5-ol
• Synonyms: DI-n-BUTYL METHYL CARBINOL; Di-n-butyl methyl carbinol; 5-Methyl-5-nonanol; 5-甲基-5-壬醇

Database IDs

• CAS Number: 33933-78-7
• MDL Number: MFCD00021844
• PubChem SID: 162097330
• PubChem CID: 141860

CALCULATED PROPERTIES

• Acid pKa: 19.302498
• 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

• European Hazard Symbols: Irritant (Xi)
• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05222142

MP Biomedicals Rare Chemical collection