2-(propan-2-yl)-4-propylphenol

• ChemBase ID: 299029
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CCCc1ccc(c(c1)C(C)C)O
• Canonical SMILES: CCCc1ccc(c(c1)C(C)C)O
• InChI: InChI=1S/C12H18O/c1-4-5-10-6-7-12(13)11(8-10)9(2)3/h6-9,13H,4-5H2,1-3H3
• InChIKey: ZNVLKMKGFWEUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-4-propylphenol
• IUPAC Traditional name: 2-isopropyl-4-propylphenol
• Synonyms: 2,4-Diisopropylphenol

Database IDs

• CAS Number: 2934-05-6
• EC Number: 220-906-1
• MDL Number: MFCD01707536
• PubChem SID: 180684560
• PubChem CID: 14813547

CALCULATED PROPERTIES

• Acid pKa: 10.790999
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.317246
• LogD (pH = 7.4): 4.317073
• Log P: 4.3172483
• Molar Refractivity: 56.4729 cm^3
• Polarizability: 21.853312 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C
• Flash Point: 110°C(230°F)
• Density: 0.948
• Refractive Index: 1.5130

Safety Information

• RTECS: SL0800000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%