2-methylbutan-1-ol

• ChemBase ID: 104325
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CCC(C)CO
• Canonical SMILES: CCC(CO)C
• InChI: InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
• InChIKey: QPRQEDXDYOZYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutan-1-ol
• IUPAC Traditional name: 2-methyl-1-butanol
• Synonyms: 2-Methylbutan-1-ol; 2-Methyl-1-butanol; 2-Methyl-1-butanol; 2-methylbutan-1-ol; Active amyl alcohol; (S)-(-)-2-METHYL-1-BUTANOL; DL-2-METHYL-1-BUTANOL PRACTICAL GRADE; sec-Butyl carbinol; (±)-2-Methyl-1-butanol; 2-甲基-1-丁醇; (+/-)-2-甲基-1-丁醇; 2-甲基丁醇; (±)-2-甲基-1-丁醇

Database IDs

• CAS Number: 1565-80-6; 137-32-6
• EC Number: 205-289-9; 216-366-1
• MDL Number: MFCD00004743
• Beilstein Number: 1839383; 1718810
• Merck Index: 146030
• PubChem SID: 24901964; 162091040; 24901965; 24848092; 24884168
• PubChem CID: 8723
• CHEBI ID: 48945
• CHEMBL: 451923
• Chemspider ID: 8398
• FEMA ID: 3998
• Unique Ingredient Identifier: 7VTJ239ASU
• Wikipedia Title: 2-Methyl-1-butanol
• Flavis Number: 2.076

CALCULATED PROPERTIES

• Acid pKa: 17.501123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1702948
• LogD (pH = 7.4): 1.1702948
• Log P: 1.1702948
• Molar Refractivity: 26.6065 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 31 g/L in water; miscible with ethanol, diethyl ether; very soluble in acetone
• Apperance: colorless liquid
• Melting Point: <-70°C; -117.2°C; -70°C; -71 - -70°C
• Boiling Point: 126-129 °C(lit.); 127.5°C; 128°C; 129-131°C; 130 °C mmHg(lit.)
• Flash Point: 111.2 °F; 43.3°C; 43°C(109°F); 44 °C
• Auto Ignition Point: 385 °C; 725 °F
• Density: 0.811 g/ml; 0.815; 0.815 g/mL at 25 °C(lit.); 0.8152 g/cm^3; 0.816 g/ml; 0.819 g/mL at 20 °C(lit.)
• Refractive Index: 1.4110; n20/D 1.410±0.002(lit.); n20/D 1.411
• Vapor Pressure: 3 mm Hg; 3 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)
• Hydrophobicity(logP): 1.222
• Viscosity: 4.453 mPa·s
• Std enthalpy of formation: -356.6 kJ·mol^-1 (liquid) ; -301.4 kJ·mol^-1 (gas)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EL5250000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1105; UN1105
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20-37-66; R:10; R:10-22
• Safety Statements: 46; S:16-36/37/39; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 10 %
• GHS Hazard statements: H226-H332-H335
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A; P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1105 3/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥98.5%; ≥99%; 95%; 98%; 99%
• Grade: Halal; Kosher; natural; PRACTICAL
• Linear Formula: C2H5CH(CH3)CH2OH; CH3CH2CH(CH3)CH2OH

DETAILS

MP Biomedicals - 02155482

(Active amyl alcohol) Purity: 99% 1 ml = approx. 0.81 g

MP Biomedicals - 05215363

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W399809

Packaging
1 kg in poly bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W399817

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly bottle

Sigma Aldrich - 133051

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - 65990

Packaging
1 L in glass bottle
250 mL in glass bottle