(1,2,2,3,3,4,4,5,5,6,6,6-2H12)hexanal

• ChemBase ID: 169956
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(CCCC)C=O
• Canonical SMILES: CCCCCC=O
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
• InChIKey: JARKCYVAAOWBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,2,3,3,4,4,5,5,6,6,6-^2H₁₂)hexanal
• IUPAC Traditional name: (1,2,2,3,3,4,4,5,5,6,6,6-^2H₁₂)hexanal
• Synonyms: Caproaldehyde-d12; Caproic Aldehyde-d12; Capronaldehyde-d12; Hexaldehyde-d12; Hexanaldehyde-d12; Hexylaldehyde-d12; NSC 2596-d12; n-Caproaldehyde-d12; n-Capronaldehyde-d12; n-Hexanal-d12; n-Hexylaldehyde-d12; Hexanal-d12

Database IDs

• CAS Number: 1219803-74-3
• PubChem SID: 162264088
• PubChem CID: 71317235

CALCULATED PROPERTIES

• Acid pKa: 15.558839
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6522799
• LogD (pH = 7.4): 1.6522799
• Log P: 1.6522799
• Molar Refractivity: 30.1482 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294242

Labelled Hexanal. Used in the enzymic synthesis of (R)- and (S)-1-deuteriohexanol.

REFERENCES

• Tsai, A., et al.: J. Biol. Chem., 267, 17753 (1992)
• Glickman, M., et al.: Biochemistry, 35, 12882 (1992)