(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-2H16)octanal

• ChemBase ID: 175782
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C(CCCC)CCC=O
• Canonical SMILES: CCCCCCCC=O
• InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
• InChIKey: NUJGJRNETVAIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-^2H₁₆)octanal
• IUPAC Traditional name: (1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-^2H₁₆)octanal
• Synonyms: Aldehyde C8-d16; Antifoam LF-d16; Caprylaldehyde-d16; Caprylic Aldehyde-d16; NSC 1508-d16; NSC 8969-d16; Octaldehyde-d16; Octanaldehyde-d16; Octanoic Aldehyde-d16; Octylaldehyde-d16; n-Caprylaldehyde-d16; n-Octaldehyde-d16; n-Octanal-d16; n-Octyl Aldehyde-d16; n-Octylal-d16; Octanal-d16

Database IDs

• CAS Number: 1219794-66-7
• PubChem SID: 164231692
• PubChem CID: 71751283

CALCULATED PROPERTIES

• Acid pKa: 15.555516
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5414171
• LogD (pH = 7.4): 2.5414171
• Log P: 2.5414171
• Molar Refractivity: 39.3502 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O237202

Labelled Octanal. Use of deuterium exchange in the column of a gas chromatograph-mass spectrometer in the study of aliphatic alcohols and carbonyl compounds.

REFERENCES

• Mikaya, A.I., et al.: Org. Mass Spectrometry, 19, 521 (1984)