ethyl hex-2-ynoate

• ChemBase ID: 301978
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: CCCC#CC(=O)OCC
• Canonical SMILES: CCCC#CC(=O)OCC
• InChI: InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3
• InChIKey: ZFMNCZDBAHELNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl hex-2-ynoate
• IUPAC Traditional name: ethyl hex-2-ynoate
• Synonyms: 2-Hexynoic acid ethyl ester; Ethyl 2-hexynoate; 2-己炔酸乙酯

Database IDs

• CAS Number: 16205-90-6
• EC Number: 240-335-1
• MDL Number: MFCD00015257
• Beilstein Number: 1702264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6435726
• LogD (pH = 7.4): 2.6435726
• Log P: 2.6435726
• Molar Refractivity: 40.0045 cm^3
• Polarizability: 15.135461 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C/14mm
• Refractive Index: 1.4420

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%