4-hydroxy-3-(13C,2H3)methoxybenzaldehyde

• ChemBase ID: 179444
• Molecular Formular: C8H8O3
• Molecular Mass: 153.13997484
• Monoisotopic Mass: 153.05069895
• SMILES: c1cc(c(cc1C=O)O[13CH3])O
• Canonical SMILES: [13CH3]Oc1cc(C=O)ccc1O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i1+1
• InChIKey: MWOOGOJBHIARFG-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(^1^3C,^2H₃)methoxybenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-(^1^3C,^2H₃)methoxybenzaldehyde
• Synonyms: 4-Hydroxy-3-(methoxy-13C)benzaldehyde; 2-(Methoxy-13C,d3)-4-formylphenol; p-Vanillin-13C,d3; 3-(Methoxy-13C,d3)-4-hydroxybenzaldehyde; 4-Formyl-2-(methoxy-13C,d3)phenol; 4-Hydroxy-m-anisaldehyde-13C,d3; H 0264-13C,d3; Lioxin-13C,d3; NSC 15351-13C,d3; NSC 403658-13C,d3; Rhovanil-13C,d3; Vanillaldehyde-13C,d3; Vanillic Aldehyde-13C,d3; Vanillin-13C,d3

Database IDs

• PubChem SID: 164235354
• PubChem CID: 71752918

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: 15.364267 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V097504

Labelled Vanillin. Occurs naturally in a wide variety of foods and plants such as orchids; major commercial source of natural vanillin is from vanilla bean extract. Synthetically produced in-bulk from lignin-based byproduct of paper processes or from gua

REFERENCES

• Jenner, P.M. et al.: Food Cosmet. Toxicol., 2, 327 (1964)
• Clark, G.S. et al.: Perfum. Flavor., 15, 45 (1964)