2-hexyldecan-1-ol

• ChemBase ID: 149856
• Molecular Formular: C16H34O
• Molecular Mass: 242.44056
• Monoisotopic Mass: 242.26096571
• SMILES: CCCCCCCCC(CCCCCC)CO
• 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-hexyldecan-1-ol
• IUPAC Traditional name: 2-hexyldecan-1-ol
• Synonyms: 2-Hexyl-1-decanol; 2-Hexyldecanol; 2-Hexyldecyl Alcohol; Exxal 16; Guerbet C16; Guerbet Hexadecanol; Guerbitol 16; Isofol 16; Jarcol I 16; NJCOL 160BR; NJCOL 160BRA; NSC 2399; Rilanit G 16; 2-Hexyl-1-decanol; 2-己基-1-癸醇

Database IDs

• CAS Number: 2425-77-6
• EC Number: 219-370-1
• MDL Number: MFCD00060903
• PubChem SID: 162244018; 24870185
• PubChem CID: 95337

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

PROPERTIES

Physical Property

• Melting Point: -21--15 °C(lit.)
• Boiling Point: 193-197 °C/33 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.836 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)7CH[(CH2)5CH3]CH2OH

DETAILS

Sigma Aldrich - 464473

Packaging
25, 100 mL in poly bottle

Toronto Research Chemicals - H295710

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)