4-methoxybenzaldehyde

• ChemBase ID: 135057
• Molecular Formular: C8H8O2
• Molecular Mass: 137.14057484
• Monoisotopic Mass: 137.05578433
• SMILES: COc1ccc(cc1)[13CH]=O
• Canonical SMILES: COc1ccc(cc1)[13CH]=O
• InChI: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i6+1
• InChIKey: ZRSNZINYAWTAHE-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzaldehyde
• IUPAC Traditional name: anisaldehyde
• Synonyms: p-Anisaldehyde-13C; 4-Anisaldehyde-13C; 4-Methoxybenzaldehyde-13C; Anisic Aldehyde-13C; Aubepine-13C; Crategine-13C; NSC 5590-13C; Obepin-13C; p-Anisic Aldehyde-13C; p-Formylanisole-13C; p-Methoxybenzaldehyde-13C; Anisaldehyde-13C; p-Anis(aldehyde-13C,d); 4-Methoxybenzaldehyde-α-13C,α-d1; 对茴香(醛-13C,d); 对甲氧基苯甲醛-α-13C,α-d1

Database IDs

• CAS Number: 95537-93-2
• MDL Number: MFCD04118230
• PubChem SID: 162229332
• PubChem CID: 46780458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5280769
• LogD (pH = 7.4): 1.5280769
• Log P: 1.5280769
• Molar Refractivity: 39.1052 cm^3
• Polarizability: 14.736307 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil
• Boiling Point: 248 °C(lit.)
• Density: 1.135 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 138.13 by atom % calculation
• Linear Formula: H3CO-C6H4-13CDO

DETAILS

Sigma Aldrich - 608505

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 - A673202

Labelled Anisaldehyde. Anisaldehyde is a metabolic product of the odoriferous fungus Lentinus lepidus. Anisaldehyde is used in perfumery and toilet soaps.

REFERENCES

• Jenner, P.M., et al.: Food Cosmet. Toxicol., 2, 327 (1964)
• Randolph, J., et al.: J. Med. Chem., 52, 3174 (1964)