ethyl oct-2-ynoate

• ChemBase ID: 295561
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CCCCCC#CC(=O)OCC
• Canonical SMILES: CCCCCC#CC(=O)OCC
• InChI: InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3
• InChIKey: QPMDWYXUSMRVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl oct-2-ynoate
• IUPAC Traditional name: ethyl oct-2-ynoate
• Synonyms: 2-Octynoic acid ethyl ester; Ethyl 2-octynoate; 2-辛炔酸乙酯

Database IDs

• CAS Number: 10519-20-7
• EC Number: 234-058-5
• MDL Number: MFCD00015286
• Beilstein Number: 1759822
• PubChem SID: 180681092
• PubChem CID: 66338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5327098
• LogD (pH = 7.4): 3.5327098
• Log P: 3.5327098
• Molar Refractivity: 49.2065 cm^3
• Polarizability: 18.814053 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/6mm
• Flash Point: 99°C(210°F)
• Density: 0.910
• Refractive Index: 1.4470

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%