1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2,3-13C3)propan-1-one

• ChemBase ID: 177006
• Molecular Formular: C8H13NO
• Molecular Mass: 142.17288451
• Monoisotopic Mass: 142.10977856
• SMILES: C1CN=C(CC1)[13C](=O)[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13C](=O)C1=NCCCC1
• InChI: InChI=1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h2-6H2,1H3/i1+1,2+1,8+1
• InChIKey: GGYSXLMPBBMRHY-ZVGCZHATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2,3-^1^3C₃)propan-1-one
• IUPAC Traditional name: 1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2,3-^1^3C₃)propan-1-one
• Synonyms: 1-(3,4,5,6-Tetrahydro-2-pyridinyl)-1-propanone-13C3; 1'-Oxo-γ-coniceine-13C3; 2-Propionyl-3,4,5,6-tetrahydropyridine-13C3

Database IDs

• PubChem SID: 164232916
• PubChem CID: 71751821

CALCULATED PROPERTIES

• Acid pKa: 19.008993
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9924529
• LogD (pH = 7.4): 2.003798
• Log P: 2.0039446
• Molar Refractivity: 40.6178 cm^3
• Polarizability: 15.534337 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P827852

Labelled 2-Propionyl-3,4,5,6-tetrahydropyridine. The major flavor component of bread and cooked rice.

REFERENCES

• Buttery, R., et al.: J. Agric. Food Chem., 31, 823 (1983)
• Kodama, Y., et al.: Helv. Chim. Acta, 88, 187 (1983)