4-hydroxy-3-methoxybenzaldehyde

• ChemBase ID: 135130
• Molecular Formular: C8H8O3
• Molecular Mass: 153.13997484
• Monoisotopic Mass: 153.05069895
• SMILES: COc1cc(ccc1O)[13CH]=O
• Canonical SMILES: COc1cc([13CH]=O)ccc1O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i5+1
• InChIKey: MWOOGOJBHIARFG-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxybenzaldehyde
• IUPAC Traditional name: vanillin
• Synonyms: 4-Hydroxy-3-methoxybenz(aldehyde-13C); Vanillin-α-13C; 4-羟基-3-甲氧基苯甲(醛-13C); 香草醛-α-13C

Database IDs

• MDL Number: MFCD00145521
• PubChem SID: 162229405
• PubChem CID: 12226901

CALCULATED PROPERTIES

• Acid pKa: 7.807246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.222392
• LogD (pH = 7.4): 1.0822749
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.3633 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.)
• Boiling Point: 170 °C/15 mmHg(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 153.14 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H8O3

DETAILS

Sigma Aldrich - 606146

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.