3-methyl-4-(propan-2-yl)phenol

• ChemBase ID: 149940
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: Cc1cc(ccc1C(C)C)O
• Canonical SMILES: Oc1ccc(c(c1)C)C(C)C
• InChI: InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3
• InChIKey: IJALWSVNUBBQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(propan-2-yl)phenol
• IUPAC Traditional name: o-cymen-5-ol
• Synonyms: 4-Isopropyl-3-methylphenol; 4-异丙基-3-甲基苯酚

Database IDs

• CAS Number: 3228-02-2
• EC Number: 221-761-7
• MDL Number: MFCD00010704
• PubChem SID: 162244102; 24859017
• PubChem CID: 18597

CALCULATED PROPERTIES

• Acid pKa: 10.391014
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4281056
• LogD (pH = 7.4): 3.4276702
• Log P: 3.428111
• Molar Refractivity: 47.2709 cm^3
• Polarizability: 18.160675 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114 °C(lit.)

Safety Information

• RTECS: GZ7170000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: 99%
• Linear Formula: (CH3)2CHC6H3(CH3)OH

DETAILS

Sigma Aldrich - 316431

Packaging
100, 500 g in glass bottle