(1,2,2,3,3,4,4,5,5,6,6,7,7,7-2H14)heptanal

• ChemBase ID: 169867
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C(CCCCC=O)C
• Canonical SMILES: CCCCCCC=O
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
• InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,2,3,3,4,4,5,5,6,6,7,7,7-^2H₁₄)heptanal
• IUPAC Traditional name: (1,2,2,3,3,4,4,5,5,6,6,7,7,7-^2H₁₄)heptanal
• Synonyms: n-Heptanal-d14; n-Heptylaldehyde-d14; Heptanal-d14; Oenanthic Aldehyde-d14; Oenanthol-d14; n-Heptaldehyde-d14; 1-Heptaldehyde-d14; Enanthal-d14; Enanthaldehyde-d14; Enanthic Aldehyde-d14; Enanthole-d14; Heptaldehyde-d14; Heptanaldehyde-d14; Heptyl Aldehyde-d14; NSC 2190-d14; Oenanthal-d14; Oenanthaldehyde-d14

Database IDs

• PubChem SID: 162263999
• PubChem CID: 71317205

CALCULATED PROPERTIES

• Acid pKa: 15.555637
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0968485
• LogD (pH = 7.4): 2.0968485
• Log P: 2.0968485
• Molar Refractivity: 34.7492 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H281142

Labelled Heptanal. Bioconversion of heptanal to heptanol by Saccharomyces cerevisiae and effect of C source maltose.

REFERENCES

• Compagno, C., et al.: Biotechnol. Bioeng., 42, 398 (1993)
• King, A., et al.: Yeast, 16, 499 (1993)
• Norouzian, D., et al.: Enzyme Microb. Technol., 33, 150 (1993)