ethyl hept-2-ynoate

• ChemBase ID: 106869
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: CCCCC#CC(=O)OCC
• Canonical SMILES: CCCCC#CC(=O)OCC
• InChI: InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3-6H2,1-2H3
• InChIKey: GDCQMGYMFGPMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl hept-2-ynoate
• IUPAC Traditional name: ethyl hept-2-ynoate
• Synonyms: ETHYL-2-HEPTYNOATE; 2-Heptynoic acid ethyl ester; Ethyl 2-heptynoate; 2-庚炔酸乙酯

Database IDs

• CAS Number: 16930-95-3
• EC Number: 240-996-6
• MDL Number: MFCD00015275
• Beilstein Number: 1756846
• PubChem SID: 162089133
• PubChem CID: 85647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0881412
• LogD (pH = 7.4): 3.0881412
• Log P: 3.0881412
• Molar Refractivity: 44.6055 cm^3
• Polarizability: 16.974018 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194°C
• Density: 0.916
• Refractive Index: 1.4440

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227

Product Information

• Purity: 98+%