5-methylhexan-1-ol

• ChemBase ID: 60619
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CC(CCCCO)C
• Canonical SMILES: OCCCCC(C)C
• InChI: InChI=1S/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
• InChIKey: ZVHAANQOQZVVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexan-1-ol
• IUPAC Traditional name: 1-hexanol, 5-methyl-
• Synonyms: 5-Methylhexan-1-ol; 5-Methyl-1-hexanol; 5-Methyl-1-hexanol; 5-Methylhexanol; 5-甲基-1-己醇

Database IDs

• CAS Number: 627-98-5
• EC Number: 211-023-2
• MDL Number: MFCD00072703
• PubChem SID: 24872868; 162026360
• PubChem CID: 12331

CALCULATED PROPERTIES

• Acid pKa: 16.843937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9814783
• LogD (pH = 7.4): 1.9814783
• Log P: 1.9814783
• Molar Refractivity: 35.8855 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168 °C(lit.)
• Flash Point: 30 °C; 86 °F
• Density: 0.823 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CH(CH2)4OH

DETAILS

Sigma Aldrich - 493953

Packaging
1 g in glass bottle

Toronto Research Chemicals - M312080

5-Methylhexanol is an intermediate used in the synthesis of flavolipids as antitumor agents.

REFERENCES

• Weaver, R., et al.: Bioorg. Med. Chem. Lett., 6, 2405 (1996)
• Guo, H., et al.: J. Med. Chem., 45, 2056 (1996)
• Hurley, L., et al.: Nat. Rev. Cancer, 2, 188 (1996)