2-methyl-1-phenylpropan-2-ol

• ChemBase ID: 107858
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(C)(O)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccccc1)(O)C
• InChI: InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
• InChIKey: RIWRBSMFKVOJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenylpropan-2-ol
• IUPAC Traditional name: benzeneethanol, α,α-dimethyl-
• Synonyms: BENZYLDIMETHYLCARBINOL; 1,1-Dimethyl-2-phenylethyl alcohol; Benzyl dimethyl carbinol; 2-Methyl-1-phenyl-2-propanol; 1,1-二甲基-2-苯基乙醇; 二甲基苄基原醇; 2-甲基-1-苯基-2-丙醇

Database IDs

• CAS Number: 100-86-7
• EC Number: 202-896-0
• MDL Number: MFCD00004465
• Beilstein Number: 1855608
• PubChem SID: 24850290; 162089111
• PubChem CID: 7531
• FEMA ID: 2393
• Flavis Number: 2.035

CALCULATED PROPERTIES

• Acid pKa: 15.284277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.191709
• LogD (pH = 7.4): 2.191709
• Log P: 2.191709
• Molar Refractivity: 46.6859 cm^3
• Polarizability: 18.256647 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25 °C(lit.); 23-25°C
• Boiling Point: 215°C; 94-96 °C/10 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C; 82°C(179°F)
• Density: 0.974; 0.974 g/mL at 25 °C(lit.)
• Refractive Index: 1.5150; n20/D 1.514(lit.)

Safety Information

• RTECS: SG8050000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; R:22
• Safety Statements: 23-24/25; 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 98%; 98+%
• Linear Formula: C6H5CH2C(CH3)2OH

DETAILS

MP Biomedicals - 05205240

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W239301

Packaging
1 kg in poly bottle
5 kg in poly drum

Sigma Aldrich - 170275

Packaging
100 g in glass bottle