but-2-yne-1,4-diol

• ChemBase ID: 125135
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: OCC#CCO
• Canonical SMILES: OCC#CCO
• InChI: InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
• InChIKey: DLDJFQGPPSQZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-yne-1,4-diol
• IUPAC Traditional name: butynediol
• Synonyms: Butynediol; 2-Butyne-1,4-diol; 1,4-Dihydroxy-2-butyne; 1,4-Butynediol; 2-Butyne-1,4-diol; 2-丁炔-1,4-二醇

Database IDs

• CAS Number: 110-65-6
• EC Number: 203-788-6
• MDL Number: MFCD00002915
• Beilstein Number: 1071237
• PubChem SID: 162219485; 24851515; 24851514; 24891548
• PubChem CID: 8066
• CHEBI ID: 16413
• Chemspider ID: 7775
• KEGG ID: C02497
• Wikipedia Title: 1,4-Butynediol

CALCULATED PROPERTIES

• Acid pKa: 13.944241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7348351
• LogD (pH = 7.4): -0.7348352
• Log P: -0.7348351
• Molar Refractivity: 23.117 cm^3
• Polarizability: 8.279875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: slightly brown
• Melting Point: 52–55 °C; 53-58 °C; 53-58 °C(lit.); 54-57 °C; 54-58°C
• Boiling Point: 194°C/100mm; 238 °C(lit.); 238 °C
• Flash Point: 152 °C; 152°C(305°F); 305.6 °F
• Density: 1.2 g/cm3
• Vapor Pressure: <0.1 mmHg ( 55 °C)

Safety Information

• RTECS: ES0525000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2716; UN2716
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21-23/25-34-43-48/22
• Safety Statements: 25-26-36/37/39-45-46
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H301-H312-H314-H317-H331-H373; H301-H331-H312-H317-H314-H373
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2716 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 98+%; 99%
• Grade: puriss.; purum
• Quality: crystallized
• Linear Formula: HOCH2C≡CCH2OH

DETAILS

Sigma Aldrich - B103209

Packaging
1 kg in poly bottle
100, 500 g in poly bottle

REFERENCES

• Undergoes an interesting trans-addition reaction with Grignard reagents: Chem. Lett., 765 (1984):