2,2-dimethyl-1-phenylpropan-1-ol

• ChemBase ID: 146327
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CC(C)(C)C(c1ccccc1)O
• Canonical SMILES: OC(C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C11H16O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3
• InChIKey: YBVRFTBNIZWMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-phenylpropan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-1-phenylpropan-1-ol
• Synonyms: 2,2-Dimethyl-1-phenyl-1-propanol; 2,2-二甲基-1-苯基-1-丙醇

Database IDs

• CAS Number: 3835-64-1
• MDL Number: MFCD00060889
• PubChem SID: 24860451; 162240525
• PubChem CID: 138060

CALCULATED PROPERTIES

• Acid pKa: 14.042288
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.887967
• LogD (pH = 7.4): 2.887967
• Log P: 2.887967
• Molar Refractivity: 50.6864 cm^3
• Polarizability: 20.179218 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Boiling Point: 90 °C/5 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCH(C6H5)OH

DETAILS

Sigma Aldrich - 337048

Packaging
5 g in glass bottle