4-methylnonan-4-ol

• ChemBase ID: 110297
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCC(C)(O)CCC
• Canonical SMILES: CCCCCC(CCC)(O)C
• InChI: InChI=1S/C10H22O/c1-4-6-7-9-10(3,11)8-5-2/h11H,4-9H2,1-3H3
• InChIKey: GDCOAKPWVJCNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylnonan-4-ol
• IUPAC Traditional name: 4-methylnonan-4-ol
• Synonyms: 4-METHYL-4-NONANOL; n-Pentyl methyl n-propyl carbinol; 4-Methyl-4-nonanol; 4-甲基-4-壬醇

Database IDs

• CAS Number: 23418-38-4
• EC Number: 245-648-7
• MDL Number: MFCD00021848
• PubChem SID: 162096397
• PubChem CID: 90924

CALCULATED PROPERTIES

• Acid pKa: 19.34722
• 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: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05214472

MP Biomedicals Rare Chemical collection