4-hydroxy-3-(13C)methoxybenzaldehyde

• ChemBase ID: 135128
• Molecular Formular: C8H8O3
• Molecular Mass: 153.13997484
• Monoisotopic Mass: 153.05069895
• SMILES: [13CH3]Oc1cc(ccc1O)C=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)methoxybenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-(^1^3C)methoxybenzaldehyde
• Synonyms: 4-Hydroxy-3-(methoxy-13C)benzaldehyde; 2-(Methoxy-13C)-4-formylphenol; p-Vanillin-13C; 3-(Methoxy-13C)-4-hydroxybenzaldehyde; 4-Formyl-2-(methoxy-13C)phenol; 4-Hydroxy-m-anisaldehyde-13C; H 0264-13C; Lioxin-13C; NSC 15351-13C; NSC 403658-13C; Rhovanil-13C; Vanillaldehyde-13C; Vanillic Aldehyde-13C; Vanillin-13C; 4-Hydroxy-3-methoxy-13C-benzaldehyde; Vanillin-(methoxy-13C); 4-羟基-3-甲氧基-13C-苯甲醛; 香草醛-甲氧基-13C

Database IDs

• CAS Number: 86884-84-6
• MDL Number: MFCD00145522
• PubChem SID: 162229403
• PubChem CID: 12226905

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

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

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

DETAILS

Sigma Aldrich - 606154

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.

Toronto Research Chemicals - V097502

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)