2-methylpentan-1-ol

• ChemBase ID: 110739
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCCC(C)CO
• Canonical SMILES: CCCC(CO)C
• InChI: InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3
• InChIKey: PFNHSEQQEPMLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentan-1-ol
• IUPAC Traditional name: 2-methyl-1-pentanol
• Synonyms: 2-Methylpentan-1-ol; 2-Methylpentan-1-ol; 2-METHYL-1-PENTANOL; 2-Methyl-1-pentanol; 2-甲基-1-戊醇

Database IDs

• CAS Number: 105-30-6
• EC Number: 203-285-1
• MDL Number: MFCD00004745
• Beilstein Number: 1718974
• PubChem SID: 162089267; 24852820
• PubChem CID: 7745
• CHEBI ID: 48945
• CHEMBL: 451923
• Chemspider ID: 7459
• Wikipedia Title: 2-Methyl-1-pentanol

CALCULATED PROPERTIES

• Acid pKa: 17.41833
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6148634
• LogD (pH = 7.4): 1.6148634
• Log P: 1.6148634
• Molar Refractivity: 31.2075 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: 8.1 g/L in water; soluble in ethanol, acetone, diethyl ether, carbon tetrachloride
• Apperance: colorless liquid
• Boiling Point: 148 °C(lit.); 148°C; 149 °C
• Flash Point: 127.4 °F; 53 °C; 54 °C
• Auto Ignition Point: 310 °C
• Density: 0.824 g/mL at 25 °C(lit.); 0.8263 g/cm^3 at 20 °C; 0.8263 g/ml
• Refractive Index: n20/D 1.418; n20/D 1.418(lit.)
• Vapor Pressure: 0.236 kPa; 1.5 mmHg ( 20 °C)
• Vapor Density: 3.5 (vs air)
• Heat Capacity: 248.0 J·mol^-1·K^-1 (liquid)

Safety Information

• RTECS: SA7175000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22; R:22-36
• Safety Statements: 24/25; S:26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 1.1 — 9.65%; 9.6 %
• GHS Hazard statements: H226-H302
• 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: ≥98.5% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: CH3CH2CH2CH(CH3)CH2OH

DETAILS

MP Biomedicals - 05216130

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 214019

Packaging
50, 250 mL in glass bottle