4-hydroxy-3-(prop-2-en-1-yl)benzaldehyde

• ChemBase ID: 144118
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C=CCc1cc(ccc1O)C=O
• Canonical SMILES: C=CCc1cc(C=O)ccc1O
• InChI: InChI=1S/C10H10O2/c1-2-3-9-6-8(7-11)4-5-10(9)12/h2,4-7,12H,1,3H2
• InChIKey: HDZJQLIQQWIJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(prop-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-(prop-2-en-1-yl)benzaldehyde
• Synonyms: 3-Allyl-4-hydroxybenzaldehyde; 3-allyl-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 41052-88-4
• MDL Number: MFCD06290488
• PubChem SID: 162238335
• PubChem CID: 4729014

CALCULATED PROPERTIES

• Acid pKa: 7.12533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4706526
• LogD (pH = 7.4): 2.0265398
• Log P: 2.4807537
• Molar Refractivity: 48.9102 cm^3
• Polarizability: 18.104553 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - CBR00234

Other Notes
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Legal Information
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