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

• ChemBase ID: 160715
• Molecular Formular: C8H8O2
• Molecular Mass: 142.10384903
• Monoisotopic Mass: 142.07255852
• SMILES: [13c]1([13cH][13cH][13c]([13cH][13cH]1)C=O)OC
• Canonical SMILES: CO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C=O
• InChI: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: ZRSNZINYAWTAHE-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• IUPAC Traditional name: 4-methoxy(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• Synonyms: p-Anisaldehyde-13C6; 4-Anisaldehyde-13C6; 4-Methoxybenzaldehyde-13C6; Anisic Aldehyde-13C6; Aubepine-13C6; Crategine-13C6; NSC 5590-13C6; Obepin-13C6; p-Anisic Aldehyde-13C6; p-Formylanisole-13C6; p-Methoxybenzaldehyde-13C6; 4-Anisaldehyde-13C6

Database IDs

• CAS Number: 1189441-55-1
• PubChem SID: 162254850
• PubChem CID: 46780459

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: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A673203

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)