4-methylpentan-1-ol

• ChemBase ID: 110740
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CC(C)CCCO
• Canonical SMILES: OCCCC(C)C
• InChI: InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
• InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentan-1-ol
• IUPAC Traditional name: 4-methyl-1-pentanol
• Synonyms: 4-Methylpentan-1-ol; isohexyl alcohol; 4-Methyl-1-pentanol; 4-Methyl-1-pentanol; ISOAMYL CARBINOL; 4-Methyl-1-pentanol; Anglamol 6085U; NSC 91492; iso-Hexanol; Isohexanol; 4-甲基-1-戊醇

Database IDs

• CAS Number: 626-89-1
• EC Number: 210-969-3
• MDL Number: MFCD00002962
• Beilstein Number: 1731303
• PubChem SID: 162096934; 24885796; 24897106
• PubChem CID: 12296
• Chemspider ID: 11793
• Wikipedia Title: 4-Methyl-1-pentanol

CALCULATED PROPERTIES

• Acid pKa: 16.785725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5369097
• LogD (pH = 7.4): 1.5369097
• Log P: 1.5369097
• Molar Refractivity: 31.2845 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 7.6 g/L in water; soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Boiling Point: 151.9 °C; 160°C; 160-165 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.8131 g/cm^3 at 20 °C; 0.821 g/ml; 0.821 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.); n20/D 1.416

Safety Information

• RTECS: NR3020000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:10-36/37/38
• Safety Statements: S:16-20-25-26-37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2CH(CH2)3OH

DETAILS

MP Biomedicals - 05216132

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M66951

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - I819615

Isohexanol is used as a cosmetic compound with an antimicrobial effect especially deodorants.