2-methyl(1-13C)prop-2-enal

• ChemBase ID: 172591
• Molecular Formular: C4H6O
• Molecular Mass: 71.08249484
• Monoisotopic Mass: 71.04521965
• SMILES: C(=C)([13CH]=O)C
• Canonical SMILES: CC(=C)[13CH]=O
• InChI: InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3+1
• InChIKey: STNJBCKSHOAVAJ-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl(1-^1^3C)prop-2-enal
• IUPAC Traditional name: 2-methyl(1-^1^3C)prop-2-enal
• Synonyms: 2-Methyl-2-propenal-1-13C; Methacrylaldehyde-13C; 2-Methylacrolein-13C; 2-Methylenepropanal-13C; 2-Methylpropenal-13C; Isobutenal-13C; Methacrylic Aldehyde-13C; Methylacrolein-13C; Methylacrylaldehyde-13C; NSC 8260-13C; α-Methacrolein-13C; α-Methylacrolein-13C; α-Methylacrylaldehyde-13C; Methacrolein-13C

Database IDs

• CAS Number: 1119514-41-8
• PubChem SID: 164228501
• PubChem CID: 71749931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.76988155
• LogD (pH = 7.4): 0.76988155
• Log P: 0.76988155
• Molar Refractivity: 20.7231 cm^3
• Polarizability: 7.9271245 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M258807

A labelled unsaturated aldehyde used in the manufacture of polymers and synthetic resin. Cancer studies revealed consumption and release of this volatile organic compound in human small cell lung cancer line, a potential cancer biomarker.

REFERENCES

• Sponring, A. et al.: Cancer Biomarkers, 7, 153 (2010)
• Ligor, M. et al.; Clin. Chem. Lab. Med., 47, 550 92009);