(3,5-dimethylphenyl)methanol

• ChemBase ID: 145491
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1cc(cc(c1)CO)C
• Canonical SMILES: OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3
• InChIKey: IQWWTJDRVBWBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethylphenyl)methanol
• IUPAC Traditional name: benzenemethanol, 3,5-dimethyl-
• Synonyms: 3,5-Dimethylbenzyl alcohol; (3,5-DiMethylphenyl)Methanol; 3,5-二甲基苯甲醇; 3,5-二甲基苄醇

Database IDs

• CAS Number: 27129-87-9
• EC Number: 248-241-2
• MDL Number: MFCD00004648
• Beilstein Number: 2077285
• PubChem SID: 24851952; 162239696
• PubChem CID: 33706

CALCULATED PROPERTIES

• Acid pKa: 15.088611
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2327387
• LogD (pH = 7.4): 2.2327387
• Log P: 2.2327387
• Molar Refractivity: 42.9563 cm^3
• Polarizability: 16.32635 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-221 °C(lit.); 218-221°C
• Flash Point: 106°C(222°F); 107 °C; 224.6 °F
• Density: 0.927 g/mL at 25 °C(lit.)
• Refractive Index: 1.5310; n20/D 1.531(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: (CH3)2C6H3CH2OH

DETAILS

Sigma Aldrich - 199990

Packaging
5 g in glass bottle