(3,4-dimethylphenyl)methanol

• ChemBase ID: 82745
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: OCc1cc(c(cc1)C)C
• Canonical SMILES: OCc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
• InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)methanol
• IUPAC Traditional name: (3,4-dimethylphenyl)methanol
• Synonyms: 3,4-Dimethylbenzyl alcohol; 3,4-Dimethylbenzyl alcohol; 4-(Hydroxymethyl)-o-xylene; 3,4-Dimethylbenzyl alcohol 97%; 3,4-二甲基苯甲醇

Database IDs

• CAS Number: 6966-10-5
• EC Number: 230-175-0
• MDL Number: MFCD00004647
• PubChem SID: 162069864; 24851319
• PubChem CID: 23407

CALCULATED PROPERTIES

• Acid pKa: 15.093076
• 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: 16.32621 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C; 62-65 °C(lit.); 62-65°C
• Boiling Point: 218-221 °C(lit.); 218-221°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 188794

Packaging
1 g in glass bottle