2-methyl-1-phenylpentan-1-ol

• ChemBase ID: 295624
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CCCC(C)C(c1ccccc1)O
• Canonical SMILES: CCCC(C(c1ccccc1)O)C
• InChI: InChI=1S/C12H18O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-6,8-10,12-13H,3,7H2,1-2H3
• InChIKey: AKMRXUUGAJOMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenylpentan-1-ol
• IUPAC Traditional name: 2-methyl-1-phenylpentan-1-ol
• Synonyms: 2-Pentyl phenyl carbinol; 2-Methyl-1-phenyl-1-pentanol, erythro + threo; 2-甲基-1-苯基-1-戊醇,苏式+赤式

Database IDs

• CAS Number: 73177-67-0
• MDL Number: MFCD00049211
• PubChem SID: 180681155
• PubChem CID: 144583

CALCULATED PROPERTIES

• Acid pKa: 14.235863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3991036
• LogD (pH = 7.4): 3.3991036
• Log P: 3.3991036
• Molar Refractivity: 55.4903 cm^3
• Polarizability: 22.025938 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%