2-hexyl(10,10,10-2H3)decan-1-ol

• ChemBase ID: 169972
• Molecular Formular: C16H34O
• Molecular Mass: 242.44056
• Monoisotopic Mass: 242.26096571
• SMILES: C(CCCCC(CCCCCCCC)CO)C
• Canonical SMILES: CCCCCCCCC(CCCCCC)CO
• InChI: InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3
• InChIKey: XULHFMYCBKQGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl(10,10,10-^2H₃)decan-1-ol
• IUPAC Traditional name: 2-hexyl(10,10,10-^2H₃)decan-1-ol
• Synonyms: 2-Hexyl-1-decanol-d3; 2-Hexyldecanol-d3; 2-Hexyldecyl Alcohol-d3; Exxal 16-d3; Guerbet C16-d3; Guerbet Hexadecanol-d3; Guerbitol 16-d3; Isofol 16-d3; Jarcol I 16-d3; NJCOL 160BR-d3; NJCOL 160BRA-d3; NSC 2399-d3; Rilanit G 16-d3

Database IDs

• PubChem SID: 162264104
• PubChem CID: 71317241

CALCULATED PROPERTIES

• Acid pKa: 17.681559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.06055
• LogD (pH = 7.4): 6.06055
• Log P: 6.06055
• Molar Refractivity: 77.2175 cm^3
• Polarizability: 30.861359 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H295712

Labelled 2-Hexyl-1-decanol. A compound isolated from different parts of Lonicera japonica Thunb. It is used in cosmetic and pharmaceutical preparations.

REFERENCES

• Doss, R., et al.: J. Agric. Food Chem., 30, 1079 (1982)
• Buttery, R., et al.: J. Agric. Food Chem., 48, 2858 (1982)
• Mansson, P., et al.: J. Chem. Ecol., 31, 989 (1982)
• Borg-Karlson, A., et al.: J. Chem. Ecol., 32, 943 (1982)