2-ethylbutan-1-ol

• ChemBase ID: 108441
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCC(CC)CO
• Canonical SMILES: CCC(CO)CC
• InChI: InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
• InChIKey: TZYRSLHNPKPEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutan-1-ol
• IUPAC Traditional name: 2-ethyl-1-butanol
• Synonyms: 2-ETHYLBUTANOL; 2-Ethylbutan-1-ol; 2-ETHYL-1-BUTANOL; ‘Isohexylalcohol’; 2-Ethylbutyl alcohol; 2-Ethyl-1-butanol; Isohexyl alcohol; 2-乙基丁醇; `异己醇'; 2-乙基-1-丁醇

Database IDs

• CAS Number: 97-95-0
• EC Number: 202-621-4
• MDL Number: MFCD00004744
• Beilstein Number: 1731254
• PubChem SID: 24894414; 162095655; 24845431
• PubChem CID: 7358
• Chemspider ID: 7080
• Unique Ingredient Identifier: 28002VFS3H
• Wikipedia Title: 2-Ethyl-1-butanol

CALCULATED PROPERTIES

• Acid pKa: 17.74208
• 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: 10 g L^-1 in water
• Apperance: Colorless liquid
• Melting Point: -114°C; -114.40°C (158.75K); -15 °C(lit.); -52°C
• Boiling Point: 144.85 - 150.85°C (418 - 424 K); 146 °C(lit.); 146-148°C; 150°C
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.83 g/mL at 25 °C(lit.); 0.831; 0.8328 g/ml; 830 mg mL^-3
• Refractive Index: 1.422; 1.4220; n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 206 Pa
• Heat Capacity: 246.65 J K^-1 mol^-1

Safety Information

• RTECS: EL3850000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2275; UN1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 21/22; R:21/22; R21/22
• Safety Statements: S2, S36
• TSCA Listed: 是
• EU Index: 603-051-00-2
• GHS Pictograms: GHS exclamation mark; GHS02; GHS06; GHS07
• GHS Signal Word: WARNING; Warning
• LD50: 1.85 g kg^-1 (oral, rat)
• GHS Hazard statements: 302, 312; H302-H312; H311-H302-H226
• GHS Precautionary statements: 280; P210-P241-P303+P361+P353-P361-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2275 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: (C2H5)2CHCH2OH

DETAILS

MP Biomedicals - 05207363

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212147

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E14659

Packaging
100, 500 mL in glass bottle