hex-5-ynoic acid

• ChemBase ID: 87256
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: OC(=O)CCCC#C
• Canonical SMILES: C#CCCCC(=O)O
• InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
• InChIKey: VPFMEXRVUOPYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-ynoic acid
• IUPAC Traditional name: 5-hexynoic acid
• Synonyms: Hex-5-ynoic acid; 5-Hexynoic acid; 5-己炔酸

Database IDs

• CAS Number: 53293-00-8
• EC Number: 000-000-0
• MDL Number: MFCD00066346
• Beilstein Number: 1743192
• PubChem SID: 162074367; 24878284; 24877800
• PubChem CID: 143036

CALCULATED PROPERTIES

• Acid pKa: 4.542527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0019948757
• LogD (pH = 7.4): -1.770539
• Log P: 1.0037414
• Molar Refractivity: 29.5352 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

• Apperance: yellow
• Boiling Point: 224-225 °C(lit.); 224-225°C; 73-74°C/0.2mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 0.990; 1.016; 1.016 g/mL at 25 °C(lit.)
• Refractive Index: 1.4490; 1.4495; n20/D 1.449; n20/D 1.449(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: CH≡C(CH2)3CO2H

DETAILS

Sigma Aldrich - 544000

Packaging
5, 25 g in glass bottle