butan-2-ol

• ChemBase ID: 105711
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CCC(C)O
• Canonical SMILES: CCC(O)C
• InChI: InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
• InChIKey: BTANRVKWQNVYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-ol
• IUPAC Traditional name: 2-butanol
• Synonyms: sec-Butanol; sec-Butyl alcohol 2-Butanol 2-Butyl alcohol; butan-2-ol; 2-Butanol; (±)-2-Butanol; (±)-2-Butanol; sec-Butyl Alcohol; 2-BUTANOL; (+)-2-Butanol; sec-Butanol; SEC-BUTYL ALCOHOL, CERTIFIED GRADE; 2-Hydroxybutane; 2-Butanol, anhydrous; 仲丁醇; 2-丁醇; (+/-)-2-丁醇; 2-丁醇, 无水

Database IDs

• CAS Number: 78-92-2
• EC Number: 201-158-5
• MDL Number: MFCD00004569
• Beilstein Number: 773649; 1718765; 773649; 1718764 (R); 1718763 (S)
• Merck Index: 141541
• PubChem SID: 24859877; 24890358; 24892080; 24857740; 162092392; 24851650
• PubChem CID: 6568
• CHEBI ID: 35687
• CHEMBL: 45462
• Chemspider ID: 6320
• DrugBank ID: DB02606
• Gmelin ID: 1686; 396584 (R); 25655 (S)
• MeSH Name: 2-butanol
• Wikipedia Title: 2-Butanol

CALCULATED PROPERTIES

• Acid pKa: 17.686255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7773283
• LogD (pH = 7.4): 0.7773283
• Log P: 0.7773283
• Molar Refractivity: 21.9527 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: 290 g dm^-3 in water
• Apperance: Liquid
• Melting Point: -115 °C(lit.); -115.15°C (158K); -115°C; ca. -89 - -108 °C; ca. -89 -108 °C
• Boiling Point: 97.85 - 99.85°C (371 - 373 K); 98 °C(lit.); 98-101°C; ca. 99 - 102 °C at 1013 hPa
• Flash Point: 22–27 °C; 24 °C (closed cup and NFT 60103); 26°C(79°F); 27 °C; 80.6 °F
• Auto Ignition Point: 405 °C; 406 °C at 1013 hPa; 761 °F
• Density: 0.808; 0.808 g cm^-3; 0.808 g/mL at 25 °C(lit.); 3.29 kg/m3 at 20 °C
• Refractive Index: 1.3970; 1.3978 (at 20 °C); n20/D 1.397; n20/D 1.397(lit.)
• Vapor Pressure: 1.67 kPa (at 20 °C); 12.5 mmHg ( 20 °C); ca. 15.96 hPa at 20 °C (calculated)
• Vapor Density: 2.55 (air = 1); 2.6 (vs air)
• Partition Coefficient: 0.683
• Heat Capacity: 197.1 J K^-1 mol^-1
• Std enthalpy of combustion: -2.6611–-2.6601 MJ mol^-1
• Std enthalpy of formation: -343.3–-342.1 kJ mol^-1
• Std molar entropy: 213.1 J K^-1 mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: EO1750000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1120; UN1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; II; III
• Australian Hazchem: 2Y
• Risk Statements: 10-36/37-67; R:10-36/37-67; R10, R36/37, R67
• Safety Statements: 7/9-13-24/25-26-46; S:13-26-46-24/25-7/9; S2, S7/9, S13, S24/25, S26, S46
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• EU Index: 603-127-00-5
• GHS Pictograms: GHS exclamation mark; GHS flame; GHS02; GHS07
• GHS Signal Word: WARNING; Warning
• NFPA704:
  

  3

  1

  0
• Explode Limits: 1.7–9.8%; 9.8 %
• GHS Hazard statements: 226, 319, 335, 336; H226-H319-H335 + H336; H226-H319-H335-H336
• GHS Precautionary statements: 261, 305+351+338; P261-P305 + P351 + P338; P262-P233-P301+P310-P305+P351+P338-P315-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1120 3/PG 3

Product Information

• Purity: ≥98.0%; ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.5% (GC); ≥99.8% (GC); 99%; 99.5%
• Grade: analytical standard; anhydrous; JIS special grade; puriss. p.a.; purum; ReagentPlus®; SAJ first grade
• Packaging: packaged under Argon in resealable ChemSeal? bottles
• Evaporation Residue: <0.0003%; ≤0.001%
• Impurities: <0.005% water; <0.01% ketone (as CH3COCH3); ≤0.001% non-volatile matter; ≤0.005% aldehyde (as CH3(CH2)2CHO); ≤0.01% free acid (as C3H7COOH); ≤0.1% 2-butanone; ≤0.1% isopropanol; ≤0.1% methyl ethyl ketone (GC); ≤0.1% tert.-butanol; ≤0.1% tert-butanol; ≤0.1% water; ≤0.2% 2-propanol; ≤0.2% di-n-butylether; ≤0.2% water (Karl Fischer)
• 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)
• Linear Formula: CH3CH2CH(OH)CH3

DETAILS

MP Biomedicals - 02193816

(±)-2-Butanol; sec-Butyl Alcohol)

Sigma Aldrich - B85919

Packaging
1, 4 L in glass bottle
20 L in Pure-Pac™ 2
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 294810

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