2-methylpropan-1-ol

• ChemBase ID: 106216
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CC(C)CO
• Canonical SMILES: OCC(C)C
• InChI: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
• InChIKey: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropan-1-ol
• IUPAC Traditional name: isobutanol
• Synonyms: 2-Methyl-1-propanol; Isobutyl alcohol; Isobutanol, Spectrophotometric Grade; Isobutanol, HPLC Grade; Isobutanol, ACS; Isobutanol; Isobutanol; 2-Methyl-1-propanol; Isobutyl alcohol; IBl; 2-methylpropyl alcohol; Isobutanol; ISOBUTYL ALCOHOL, HPLC/SPECTRO GRADE; ISOBUTYL ALCOHOL, ACS GRADE; 2-甲基-1-丙醇; 异丁醇; 异丁醇, 光谱级; 异丁醇,HPLC级; 异丁醇,ACS; 异丁醇; 异丙基甲醇; 2-甲基-1-丙醇

Database IDs

• CAS Number: 78-83-1
• EC Number: 201-148-0
• MDL Number: MFCD00004740
• Beilstein Number: 1730878
• Merck Index: 145131
• PubChem SID: 162092983; 24900893; 24857741; 24878303; 24881090; 24867931; 24881091; 24849461; 24859240; 24887923; 24856376; 24900892; 24859398
• PubChem CID: 6560
• CHEBI ID: 46645
• CHEMBL: 269630
• Chemspider ID: 6312
• FEMA ID: 2179
• KEGG ID: C14710
• Unique Ingredient Identifier: 56F9Z98TEM
• Wikipedia Title: Isobutanol
• Council of Europe Number: 49
• Flavis Number: 2.001

CALCULATED PROPERTIES

• Acid pKa: 17.327032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.72572607
• LogD (pH = 7.4): 0.7257261
• Log P: 0.7257261
• Molar Refractivity: 22.0055 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 8.7 mL/100 mL in water
• Apperance: APHA: ≤10; Colorless liquid; Liquid
• Melting Point: -101.9°C; -108 °C(lit.); -108°C
• Boiling Point: 107.89°C; 107-108°C; 108 °C; 108 °C(lit.)
• Flash Point: 28 °C; 28 °C (82 °F); 28°C(82°F); 82.4 °F
• Auto Ignition Point: 415 °C (779 °F); 801 °F
• Density: 0.802; 0.802 g/cm^3, liquid; 0.803 g/mL at 25 °C(lit.)
• Refractive Index: 1.3959; 1.3960; n20/D 1.3950-1.3960; n20/D 1.396; n20/D 1.396(lit.)
• Vapor Pressure: 8 mmHg ( 20 °C); 8.8 mmHg ( 0 °C)
• Vapor Density: 2.55 (vs air)
• Partition Coefficient: 0.8
• Absorption Wavelength: λ: 219 nm Amax: 1.00; λ: 230 nm Amax: 0.50; λ: 230 nm Amax: 1.00; λ: 240 nm Amax: 0.25; λ: 245 nm Amax: 0.10; λ: 250 nm Amax: 0.05; λ: 250 nm Amax: 0.07; λ: 260 nm Amax: 0.03; λ: 260 nm Amax: 0.05; λ: 260 nm Amax: 0.10; λ: 280 nm Amax: 0.06; λ: 330-400 nm Amax: 0.01
• Viscosity: 3.95 cP at 20 °C
• Organoleptic: fruity; wine-like

Safety Information

• RTECS: NP9625000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1212; UN1212
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-37/38-41-67; R10 R37/38 R41, R67
• Safety Statements: 2-7/9-13-26-37/39-46; 7/9-13-26-37/39-46; S2 S7/9 S13 S26 S37/39 S46
• TSCA Listed: 是
• EU Index: 603-108-00-1
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 1.7–10.9%; 10.6 %
• GHS Hazard statements: H226-H315-H318-H335-H336; H318-H315-H226-H335-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1212 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.8% (GC); 99%; 99.5%; 99+%
• Grade: ACS; ACS reagent; ACS spectrophotometric grade; analytical standard; anhydrous; CHROMASOLV®; FG; for HPLC; for molecular biology; Halal; HPLC; JIS special grade; Kosher; natural; NI; puriss. p.a.; purum; SAJ first grade
• Packaging: ampule of 1000 mg
• Suitability: passes test for reaction against H2SO4
• Evaporation Residue: <0.0005%; <0.001%; ≤0.001%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); <0.02% ketone (as C2H5COCH3); <0.050% water; ≤0.0005 meq/g Titr. acid; ≤0.001% non-volatile matter; ≤0.001% peroxides (as H2O2); ≤0.004% free acid (as C3H7COOH); ≤0.0044% free acid (as C3H7COOH); ≤0.005% free acid (as C3H7CHO); ≤0.005% iso-butyraldehyd (GC); ≤0.005% n-butyraldehyde (GC); ≤0.005% non-volatile matter; ≤0.01% aldehyde (as C3H7CHO); ≤0.01% butyraldehyde; ≤0.01% ketone (as CH3COCH3); ≤0.02% 2-butanone; ≤0.02% butanone; ≤0.05% 2-butanol; ≤0.05% water (Karl Fischer); ≤0.1% 1-butanol; ≤0.1% water; DNases, none detected; insoluble matter, passes filter test; phosphatases, none detected; proteases, none detected; RNases, none detected
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 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; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: glass distillation
• λ: H2O reference; neat
• Product Line: BioUltra
• Linear Formula: (CH3)2CHCH2OH

DETAILS

Sigma Aldrich - 58448

Other Notes
Butanol concentration of DNA1,2

Sigma Aldrich - W217905

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

Sigma Aldrich - W217913

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

Sigma Aldrich - 270466

Packaging
1, 2 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 320048

Packaging
1, 2, 2.5, 4×4 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 538132

Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 294829

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