4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)benzaldehyde

• ChemBase ID: 135359
• Molecular Formular: C8H8O3
• Molecular Mass: 158.10324903
• Monoisotopic Mass: 158.06747314
• SMILES: CO[13c]1[13cH][13c]([13cH][13cH][13c]1O)C=O
• Canonical SMILES: CO[13c]1[13cH][13c](C=O)[13cH][13cH][13c]1O
• InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i2+1,3+1,4+1,6+1,7+1,8+1
• InChIKey: MWOOGOJBHIARFG-BOCFXHSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxy(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-methoxy(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• Synonyms: 4-Hydroxy-3-methoxybenz-13C6-aldehyde; Vanillin-(ring-13C6); 4-Hydroxy-3-methoxybenzaldehyde-13C6; 2-Methoxy-4-formylphenol-13C6; p-Vanillin-13C6; 3-Methoxy-4-hydroxybenzaldehyde-13C6; 4-Formyl-2-methoxyphenol-13C6; 4-Hydroxy-m-anisaldehyde-13C6; H 0264-13C6; Lioxin-13C6; NSC 15351-13C6; NSC 403658-13C6; Rhovanil-13C6; Vanillaldehyde-13C6; Vanillic Aldehyde-13C6; Vanillin-13C6; 4-羟基-3-甲氧基苯甲-13C6-醛; 香草醛-环-13C6

Database IDs

• CAS Number: 201595-58-6
• EC Number: 204-465-2
• MDL Number: MFCD00145523
• PubChem SID: 162229633
• PubChem CID: 71309238

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

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 81-83 °C(lit.); 81-83°C
• Boiling Point: 170 °C/15 mmHg(lit.)
• Flash Point: 153 °C; 307.4 °F
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• RTECS: YW5775000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 158.05 by atom % calculation
• Linear Formula: 4-(HO)13C6H3-3-(OCH3)CHO

DETAILS

Sigma Aldrich - 606162

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 - V097503

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)