3-methyl-5-(propan-2-yl)phenol

• ChemBase ID: 138576
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: Cc1cc(cc(c1)O)C(C)C
• Canonical SMILES: Cc1cc(O)cc(c1)C(C)C
• InChI: InChI=1S/C10H14O/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7,11H,1-3H3
• InChIKey: ZDUIHRJGDMTBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(propan-2-yl)phenol
• IUPAC Traditional name: 3-isopropyl-5-methylphenol
• Synonyms: 5-Isopropyl-3-methylphenol; 5-异丙基-3-甲基苯酚

Database IDs

• CAS Number: 3228-03-3
• EC Number: 221-762-2
• MDL Number: MFCD00012299
• PubChem SID: 24859016; 162232829
• PubChem CID: 72855

CALCULATED PROPERTIES

• Acid pKa: 10.206207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4281025
• LogD (pH = 7.4): 3.4274368
• Log P: 3.428111
• Molar Refractivity: 47.2709 cm^3
• Polarizability: 18.161375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHC6H3(CH3)OH