butane-1,3-diol

• ChemBase ID: 125123
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: CC(O)CCO
• Canonical SMILES: OCCC(O)C
• InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
• InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,3-diol
• IUPAC Traditional name: 1,3-butanediol
• Synonyms: (±)-1,3-Butylene glycol; 1,3-Butanediol; 1,3-Butylene glycol; (±)-1,3-Butanediol; (±)-1,3-Butanediol solution; Additive Screening Solution 03/Fluka kit no 78374; (±)-1,3-Butanediol 4 M solution; (+/-)-1,3-丁二醇; 1,3-丁二醇; (±)-1,3-丁二醇

Database IDs

• CAS Number: 107-88-0
• EC Number: 231-791-2; 203-529-7
• MDL Number: MFCD00004554
• Beilstein Number: 1731276; 1731276; 1718944 (R); 1718943 (S)
• Merck Index: 141567
• PubChem SID: 24892072; 162219473; 24858732
• PubChem CID: 7896
• CHEBI ID: 52683
• CHEMBL: 1231503
• Chemspider ID: 7608
• DrugBank ID: DB02202
• Gmelin ID: 2409; 2493173 (R); 1994384 (S)
• MeSH Name: 1,3-Butylene+glycol
• Unique Ingredient Identifier: 3XUS85K0RA
• Wikipedia Title: 1,3-Butanediol

CALCULATED PROPERTIES

• Acid pKa: 15.413883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7321443
• LogD (pH = 7.4): -0.7321443
• Log P: -0.7321443
• Molar Refractivity: 23.8378 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 kg dm^-3 in water
• Apperance: Colourless liquid
• Melting Point: -50 - °C; -50°C
• Boiling Point: 203.85 - 209.85°C (477 - 483 K); 203-204 °C(lit.); 203-204°C
• Flash Point: 108 °C; 109°C(249°F); 226.4 °F
• Auto Ignition Point: 394 °C; 741 °F
• Density: 1.005; 1.005 g/mL at 25 °C(lit.); 1.0053 g cm^-3
• Refractive Index: 1.44; 1.4400; n20/D 1.44(lit.); n20/D 1.440
• Vapor Pressure: 0.06 mmHg ( 20 °C); 8 Pa (at 20 °C)
• Vapor Density: 3.1 (20 °C, vs air)
• Partition Coefficient: -0.74
• Std enthalpy of combustion: -2.5022 MJ mol^-1
• Std enthalpy of formation: -501 kJ mol^-1
• Std molar entropy: 227.2 J K^-1 mol^-1

Safety Information

• Storage Warning: Hygroscopic
• RTECS: EK0440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R36/37/38
• Safety Statements: S26, S36
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark
• GHS Signal Word: WARNING
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: 319, 413
• GHS Precautionary statements: 305+351+338
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥99%; ≥99% (GC); ≥99.0% (GC); 99%
• Grade: anhydrous; puriss.; ReagentPlus®; SAJ first grade
• Impurities: <0.003% water; <0.005% water(100 mL pkg); ≤0.2% water (Karl Fischer)
• Bromine number: ≤0.2
• Linear Formula: CH3CH(OH)CH2CH2OH

DETAILS

Sigma Aldrich - B84785

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

Sigma Aldrich - 309443

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