6-methylheptanal

• ChemBase ID: 173760
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C(CCCCC=O)(C)C
• Canonical SMILES: O=CCCCCC(C)C
• InChI: InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3
• InChIKey: LCEHKIHBHIJPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptanal
• IUPAC Traditional name: 6-methylheptanal
• Synonyms: Isocaprylic Aldehyde; 6-Methylheptanal

Database IDs

• CAS Number: 63885-09-6
• PubChem SID: 164229670
• PubChem CID: 104307

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.552422
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3838677
• LogD (pH = 7.4): 2.3838677
• Log P: 2.3838677
• Molar Refractivity: 39.2978 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5

DETAILS

Toronto Research Chemicals - M311945

An intermediate in the synthesis of Butanolide isolated from a marine actinomycete.

REFERENCES

• Pathirana, C., et al.: Tetrahedr. Lett., 32, 7001 (1991)