pent-2-ynoic acid

• ChemBase ID: 141260
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: CCC#CC(=O)O
• Canonical SMILES: CCC#CC(=O)O
• InChI: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2H2,1H3,(H,6,7)
• InChIKey: MINRDQDGBLQBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-2-ynoic acid
• IUPAC Traditional name: pent-2-ynoic acid
• Synonyms: 2-Pentynoic acid; 2-戊炔酸

Database IDs

• CAS Number: 5963-77-9
• MDL Number: MFCD00014370
• PubChem SID: 162235495
• PubChem CID: 324379

CALCULATED PROPERTIES

• Acid pKa: 2.8038645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1745601
• LogD (pH = 7.4): -2.0307724
• Log P: 1.4629685
• Molar Refractivity: 25.8858 cm^3
• Polarizability: 9.395901 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-53 °C
• Flash Point: 204.8 °F; 96 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH≡CCO2H

DETAILS

Sigma Aldrich - 662909

Packaging
5, 25 g in glass bottle