2-(4-methylphenyl)propan-2-ol

• ChemBase ID: 150005
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: Cc1ccc(cc1)C(C)(C)O
• Canonical SMILES: Cc1ccc(cc1)C(O)(C)C
• InChI: InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
• InChIKey: XLPDVYGDNRIQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)propan-2-ol
• IUPAC Traditional name: terpineol
• Synonyms: p,α,α-Trimethylbenzyl alcohol; 三甲基苯甲醇

Database IDs

• CAS Number: 1197-01-9
• EC Number: 214-817-7
• MDL Number: MFCD00029997
• PubChem SID: 162244167; 24901580
• PubChem CID: 14529
• FEMA ID: 3242
• Council of Europe Number: 530
• Flavis Number: 2.042

CALCULATED PROPERTIES

• Acid pKa: 14.630988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.416469
• LogD (pH = 7.4): 2.416469
• Log P: 2.416469
• Molar Refractivity: 46.9721 cm^3
• Polarizability: 18.251827 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64 °C/0.6 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5185(lit.)
• Organoleptic: walnut

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3C6H4C(CH3)2OH

DETAILS

Sigma Aldrich - W324205

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum