(2E)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-ol

• ChemBase ID: 41989
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1(ccc(/C=C/CO)cc1)C(C)C
• Canonical SMILES: OC/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h3-8,10,13H,9H2,1-2H3/b4-3+
• InChIKey: BEGXKHKITNIPEP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(4-isopropylphenyl)prop-2-en-1-ol
• Synonyms: 3-(4-Isopropylphenyl)-2-propen-1-ol

Database IDs

• CAS Number: 274907-08-3
• MDL Number: MFCD08056650
• PubChem SID: 162046752
• PubChem CID: 21961314

CALCULATED PROPERTIES

• Acid pKa: 15.623093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0608208
• LogD (pH = 7.4): 3.0608208
• Log P: 3.0608208
• Molar Refractivity: 57.3833 cm^3
• Polarizability: 21.791922 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%