hex-2-ynoic acid

• ChemBase ID: 140337
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: CCCC#CC(=O)O
• Canonical SMILES: CCCC#CC(=O)O
• InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: AKYAUBWOTZJUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-ynoic acid
• IUPAC Traditional name: hex-2-ynoic acid
• Synonyms: 2-Hexynoic acid; 2-己炔酸; 2-已炔酸

Database IDs

• CAS Number: 764-33-0
• MDL Number: MFCD00014371
• Beilstein Number: 1744983
• PubChem SID: 162234581; 24884609
• PubChem CID: 324380

CALCULATED PROPERTIES

• Acid pKa: 3.0788264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4826893
• LogD (pH = 7.4): -1.556915
• Log P: 1.9075371
• Molar Refractivity: 30.4868 cm^3
• Polarizability: 11.221645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-26°C
• Boiling Point: 110-112°C/10mm; 230 °C
• Flash Point: 177.8 °F; 81 °C
• Density: 0.992 g/mL at 25 °C
• Refractive Index: 1.4590; n20/D 1.460

Safety Information

• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36-43; 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3CH2CH2CH≡CCO2H

DETAILS

Sigma Aldrich - 662895

Packaging
5, 25 g in glass bottle