(2E)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 35868
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(/C=C/c1ccc(OC(C)C)cc1)O
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C/C(=O)O)C
• InChI: InChI=1S/C12H14O3/c1-9(2)15-11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+
• InChIKey: COFJCCOVYSOPKE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid; 3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-isopropoxyphenyl)prop-2-enoic acid; 3-(4-isopropoxyphenyl)prop-2-enoic acid
• Synonyms: (E)-3-(4-isopropoxyphenyl)acrylic acid; (2E)-3-(4-Isopropoxyphenyl)acrylic acid; 3-(4-Isopropoxyphenyl)acrylic acid; (2E)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid

Database IDs

• CAS Number: 586960-22-7
• MDL Number: MFCD00661820
• PubChem SID: 160999175
• PubChem CID: 5285556

CALCULATED PROPERTIES

• Acid pKa: 3.8253136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0740473
• LogD (pH = 7.4): -0.4987764
• Log P: 2.751798
• Molar Refractivity: 58.6905 cm^3
• Polarizability: 22.391327 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.996

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds