oct-2-ynoic acid

• ChemBase ID: 79603
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C(C#CCCCCC)O
• Canonical SMILES: CCCCCC#CC(=O)O
• InChI: InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
• InChIKey: BQDKCWCMDBMLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-2-ynoic acid
• IUPAC Traditional name: 2-octynoic acid
• Synonyms: oct-2-ynoic acid; 2-Octynoic acid; 2-辛炔酸

Database IDs

• CAS Number: 5663-96-7
• EC Number: 227-121-3
• MDL Number: MFCD00004364
• PubChem SID: 162044366
• PubChem CID: 21872

CALCULATED PROPERTIES

• Acid pKa: 3.4573205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76400805
• LogD (pH = 7.4): -0.59102356
• Log P: 2.7966745
• Molar Refractivity: 39.6888 cm^3
• Polarizability: 14.886585 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149°C/19mm
• Flash Point: 101°C(214°F)
• Density: 0.961
• Refractive Index: 1.4600

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%