hex-3-yne-2,5-diol

• ChemBase ID: 108737
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(O)C#CC(C)O
• Canonical SMILES: CC(C#CC(O)C)O
• InChI: InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
• InChIKey: KDOWHHULNTXTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-yne-2,5-diol
• IUPAC Traditional name: 3-hexyne-2,5-diol
• Synonyms: 3-HEXYNE-2,5-DIOL; 3-Hexyne-2,5-diol; 3-Hexyne-2,5-diol, (±) + meso; 3-己炔-2,5-二醇; 3-己炔-2,5-二醇, (+/-)+内消旋

Database IDs

• CAS Number: 3031-66-1; 3081-66-1
• EC Number: 221-209-5
• MDL Number: MFCD00004542
• Beilstein Number: 1720667
• PubChem SID: 162094184; 24855055
• PubChem CID: 18198

CALCULATED PROPERTIES

• Acid pKa: 13.702498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09831496
• LogD (pH = 7.4): 0.09831475
• Log P: 0.09831496
• Molar Refractivity: 31.9546 cm^3
• Polarizability: 11.936413 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 °C(lit.)
• Boiling Point: 120-122°C/15mm; 121 °C/15 mmHg(lit.)
• Flash Point: 123 °C; 123°C(253°F); 253.4 °F
• Density: 1.009 g/mL at 25 °C(lit.); 1.01
• Refractive Index: 1.4740; n20/D 1.473(lit.)

Safety Information

• RTECS: MR0175000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-36
• Safety Statements: 26-36/37/39-45; 26-36-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H301-H319
• GHS Precautionary statements: P280F-P305+P351+P338-P309-P310; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3CH(OH)C≡CCH(OH)CH3

DETAILS

MP Biomedicals - 05208552

MP Biomedicals Rare Chemical collection