12-(2H3)methyl(12,13,13,13-2H4)tridecanal

• ChemBase ID: 174423
• Molecular Formular: C14H28O
• Molecular Mass: 212.37152
• Monoisotopic Mass: 212.21401552
• SMILES: C(CCCCCCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3
• InChIKey: OQWNKUAZQSLNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(^2H₃)methyl(12,13,13,13-^2H₄)tridecanal
• IUPAC Traditional name: 12-(^2H₃)methyl(12,13,13,13-^2H₄)tridecanal
• Synonyms: 12-Methyltridecanal-d7

Database IDs

• PubChem SID: 164230333
• PubChem CID: 71750641

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0512795
• LogD (pH = 7.4): 5.0512795
• Log P: 5.0512795
• Molar Refractivity: 66.9038 cm^3
• Polarizability: 26.617151 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M331162

Labelled 12-Methyltridecanal (M331160). 12-Methyltridecanal (MT) was found in microorganisms samples isolated from beef.

REFERENCES

• Harfoot, C., et al.: The Rumen Microbial Ecosystem, 285 (1988)
• Vance, J., et al.: Biochim. Biophys. Acta, 1045, 128 (1988)
• Guth, H., et al.: J. Agric. Food Chem., 1994, 42, 2862 (1988)