ethyl 3,3-dimethylbutanoate

• ChemBase ID: 301993
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCOC(=O)CC(C)(C)C
• Canonical SMILES: CCOC(=O)CC(C)(C)C
• InChI: InChI=1S/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3
• InChIKey: JWMNHAMYTBAUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3-dimethylbutanoate
• IUPAC Traditional name: ethyl 3,3-dimethylbutanoate
• Synonyms: tert-Butylacetic acid ethyl ester; Ethyl 3,3-dimethylbutyrate; Ethyl tert-butylacetate; 叔丁基乙酸乙酯

Database IDs

• CAS Number: 5340-78-3
• EC Number: 226-280-6
• MDL Number: MFCD00026911
• Beilstein Number: 1749778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.011527
• LogD (pH = 7.4): 2.011527
• Log P: 2.011527
• Molar Refractivity: 40.413 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C
• Flash Point: 34°C(93°F)
• Density: 0.860
• Refractive Index: 1.4035

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: 98%