3-methylbutan-1-ol

• ChemBase ID: 2042
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CC(C)CCO
• Canonical SMILES: OCCC(C)C
• InChI: InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
• InChIKey: PHTQWCKDNZKARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutan-1-ol
• IUPAC Traditional name: isoamyl alcohol
• Synonyms: 3-Methylbutanol; Isoamyl alcohol; 3-Methyl-1-butanol, mixture of isomers; 1-Hydroxy-3-Methylbutane; Isoamyl alcohol; 3-Methyl-1-butanol; Isopentanol; Isobutylcarbinol; Isopentyl alcohol; 3-Methyl-1-butanol; ISOAMYL ALCOHOL; ISOAMYL ALCOHOL ACS REAGENT GRADE; 3-METHYL-1-BUTANOL, REAGENT GRADE; 3-甲基-1-丁醇; 3-甲基丁醇; 异戊基醇; 异戊醇; 3-甲基-1-丁醇, 异构体混合物; 异戊醇; 3-甲基-1-丁醇

Database IDs

• CAS Number: 123-51-3
• EC Number: 204-633-5
• MDL Number: MFCD00002934
• Beilstein Number: 1718835
• Merck Index: 145195
• PubChem SID: 160965497; 24900825; 24859238; 24858731; 24896825; 24856770; 24881302; 24881303; 46508883; 24900824; 24896157; 24881304
• PubChem CID: 31260
• CHEBI ID: 15837
• CHEMBL: 372396
• Chemspider ID: 29000
• DrugBank ID: DB02296
• FEMA ID: 2057
• KEGG ID: C07328
• Wikipedia Title: Isoamyl_alcohol
• Council of Europe Number: 51
• Flavis Number: 2.003

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.16679
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0923411
• LogD (pH = 7.4): 1.0923411
• Log P: 1.0923411
• Molar Refractivity: 26.6835 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -0.37
• Solubility (Water): 3.80e+01 g/l

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water; very soluble in acetone, diethyl ether, ethanol
• Apperance: APHA: <20; Clear, colorless liquid
• Melting Point: -117 °C(lit.); -117.2 °C (-179 °F); -117.2°C; -117°C
• Boiling Point: 130 °C(lit.); 130-132°C; 131 °C (268 °F); 131°C; 131.1°C; 131-132 °C
• Flash Point: 109.4 °F; 43 °C; 43 °C; 45.5°C; 45°C(113°F)
• Auto Ignition Point: 350 °C (662 °F); 350 °C; 644 °F
• Density: 0.809; 0.809 g/mL at 20 °C(lit.); 0.809 g/mL at 25 °C(lit.); 0.81 (water = 1); 0.81 g/ml; 0.8104 g/cm^3 at 20 °C
• Refractive Index: 1.4060; n20/D 1.406(lit.); n20/D 1.407
• Vapor Pressure: 2 mmHg ( 20 °C); 2.4 mm Hg at 20 °C, 2.37 mm Hg at 25 °C
• Vapor Density: 3 (vs air); 3.04 (air = 1)
• Absorption Wavelength: λ: 260 nm Amax: 0.06; λ: 280 nm Amax: 0.06
• Viscosity: 3.692 mPa·s
• Heat Capacity: 2.382 J·g^-1·K^-1
• Std enthalpy of formation: -356.4 kJ·mol^-1 (liquid) ; -300.7 kJ·mol^-1 (gas)
• Organoleptic: oily; whiskey

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EL5425000
• 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:10-22-36/37/38
• Safety Statements: 46; S:16-25-26-36/37/39
• 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: 1.2 – 9%; 1.2-9 %, 100 °F
• 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.
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.5%; ~75% 3-methyl-1-butanol basis; >99%; ≥96.0%; ≥98%; ≥98.0%; ≥98.5%; ≥98.5% (GC); ≥99%; ≥99.0% (GC); ≥99.0% (total assay of isomers, GC); ≥99.5% (GC); ≥99.8% (GC); 98%; 99%
• Grade: ACS; ACS reagent; analytical standard; anhydrous; biotech. grade; FG; for molecular biology; Halal; JIS special grade; Kosher; natural; puriss. p.a.; puriss. plus; purum p.a.; REAGENT; reagent grade; ReagentPlus®; SAJ first grade
• Suitability: suitable for nucleic acid purification
• Evaporation Residue: <0.0005%; ≤0.003%
• Impurities: ~25% 2-methyl-1-butanol; <0.003% water; <0.005% water(100 mL pkg); ≤0.002 meq/g Titr. acid; ≤0.01% acid (as CH3COOH); ≤0.01% free acid (as CH3COOH); ≤0.06% acids, esters (as CH3COOC5H11); ≤0.1% 2-Methylbutanol; ≤0.1% 2-methylbutanol(remarks in GC); ≤0.1% carbonyl; ≤0.1% carbonyl (as HCHO); ≤0.1% carbonyl compounds (as HCHO); ≤0.2% acids and esters (as amyl acetate); ≤0.3% water; ≤0.5% water; DNases, none detected; furfurol, none detected; insoluble matter, passes filter test; isomers, none detected; phosphatases, none detected; proteases, none detected; RNases, none detected
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Na: ≤2 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: neat
• Product Line: BioUltra
• Linear Formula: (CH3)2CHCH2CH2OH

DETAILS

MP Biomedicals - 05215364

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02194005

Molecular Biology Reagent
Purity: >98%
Ideal for nucleic acid purification.

MP Biomedicals - 02155078

(Isopentyl alcohol; 3-Methyl-1-butanol) Purity: >99% 1 ml = approx. 0.81 g

MP Biomedicals - 02194059

ACS Reagent Grade
Purity: >98.5%

DrugBank - DB02296

Drug information: experimental

Sigma Aldrich - I9392

Application
Isoamyl alcohol is commonly used in nucleic acid purification with phenol and chloroform (25:24:1 phenol:chloroform:isoamyl alcohol).
包装
1 L in glass bottle
25, 500 mL in glass bottle

Sigma Aldrich - W205702

Packaging
1 kg in poly bottle
4, 8 kg in steel drum
1 sample in glass bottle
20 kg in poly drum

Sigma Aldrich - 59100

Application
Standardized for the determination of fat content acc. to Gerber
Other Notes
The product has been analysed by the Swiss Federal Institute for milk research and is suitable for the determination of fat content in milk and cream.

Sigma Aldrich - W205710

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

Sigma Aldrich - 496200

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 277584

Packaging
100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - M32658

Packaging
1, 4 L in glass bottle
100, 500 mL in glass bottle

Sigma Aldrich - 59085

Other Notes
Reduces interface between 2 phases1

Sigma Aldrich - 320021

Packaging
1, 2, 2.5 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 309435

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™