hexa-2,4-diyne-1,6-diol

• ChemBase ID: 152123
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: C(C#CC#CCO)O
• Canonical SMILES: OCC#CC#CCO
• InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
• InChIKey: JXMQYKBAZRDVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-2,4-diyne-1,6-diol
• IUPAC Traditional name: hexa-2,4-diyne-1,6-diol
• Synonyms: 2,4-Hexadiyne-1,6-diol; 2,4-Hexadiyn-1,6-diol; 2,4-己二炔-1,6-二醇

Database IDs

• CAS Number: 3031-68-3
• EC Number: 221-210-0
• MDL Number: MFCD00020619
• Beilstein Number: 773791
• PubChem SID: 24874451; 162246268
• PubChem CID: 94973

CALCULATED PROPERTIES

• Acid pKa: 12.332449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26099116
• LogD (pH = 7.4): -0.26099616
• Log P: -0.2609911
• Molar Refractivity: 31.6804 cm^3
• Polarizability: 10.851857 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112 °C; 110-114°C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11
• Safety Statements: 16; 16-22-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, 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 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%
• Linear Formula: HOCH2C≡CC≡CCH2OH

DETAILS

Sigma Aldrich - 52490

Packaging
1, 5 g in glass bottle