2-methyl-1-phenylpropan-1-ol

• ChemBase ID: 112372
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(C)C(O)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C(C)C
• InChI: InChI=1S/C10H14O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3
• InChIKey: GMDYDZMQHRTHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenylpropan-1-ol
• IUPAC Traditional name: isopropyl benzyl alcohol
• Synonyms: 2-METHYL-1-PHENYL-1-PROPANOL; Isopropyl phenyl carbinol; 2-Methyl-1-phenyl-1-propanol; 2-甲基-1-苯基-1-丙醇

Database IDs

• CAS Number: 14898-86-3; 611-69-8
• EC Number: 210-274-5
• MDL Number: MFCD00065000
• PubChem SID: 162097336
• PubChem CID: 95626

CALCULATED PROPERTIES

• Acid pKa: 14.244597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5099664
• LogD (pH = 7.4): 2.5099661
• Log P: 2.5099664
• Molar Refractivity: 46.2883 cm^3
• Polarizability: 18.332644 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125°C/15mm
• Flash Point: 86°C(187°F)
• Density: 0.964
• Refractive Index: 1.5130

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%