ethyl 2-ethylbutanoate

• ChemBase ID: 248009
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(C(CC)CC)OCC
• Canonical SMILES: CCOC(=O)C(CC)CC
• InChI: InChI=1S/C8H16O2/c1-4-7(5-2)8(9)10-6-3/h7H,4-6H2,1-3H3
• InChIKey: MJGSLNIPTRPYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethylbutanoate
• IUPAC Traditional name: ethyl 2-ethylbutanoate
• Synonyms: 2-Ethylbutyric acid ethyl ester; Ethyl diethylacetate; Ethyl 2-ethylbutyrate; ethyl 2-ethylbutanoate; 2-乙基丁酸乙酯

Database IDs

• CAS Number: 2983-38-2
• EC Number: 221-044-9
• MDL Number: MFCD00059396
• PubChem SID: 164303919
• PubChem CID: 76326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4120157
• LogD (pH = 7.4): 2.4120157
• Log P: 2.4120157
• Molar Refractivity: 40.5648 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152°C
• Flash Point: 39°C(102°F)
• Density: 0.870
• Hydrophobicity(logP): 2.827

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%; 99%