Ethyl 2,2-dimethylbut-3-enoate

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Basic information

CAS: 58544-20-0
Standard SMILES: C=CC(C)(C)C(=O)OCC
InChIKey: QXPBUEMBEQQXKU-UHFFFAOYSA-N
Molecular formula: C8H14O2
Average molar mass: 142.2 g/mol
Monoisotopic mass: 142.09937969

Names & identifiers

Preferred name: Ethyl 2,2-dimethylbut-3-enoate
IUPAC: ethyl 2,2-dimethylbut-3-enoate
English name: 3-Butenoic acid, 2,2-diMethyl-, ethyl ester
Molecular formula: C8H14O2
Molecular weight: 142.2

Names & synonyms

58544-20-0ethyl 2,2-dimethylbut-3-enoate2,2-dimethyl-but-3-enoic acid ethyl ester2,2-Dimethyl-3-butenoic Acid Ethyl EsterMFCD09868647Ethyl 2,2-dimethyl-3-butenoate3-Butenoic acid, 2,2-dimethyl-, ethyl esterNSC402036SCHEMBL79003DTXSID10322785QXPBUEMBEQQXKU-UHFFFAOYSA-NAKOS024330495

Show more names

NSC-402036SB377992,2-dimethyl-but-3-enoicacidethylesterDB-260243

Database identifiers

CAS: 58544-20-0
PubChem CID: 344890
DTXSID: DTXSID10322785

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 62 °C · 62 °C(Press: 65 Torr)
Density: 0.893 · 0.893±0.06 g/cm3(Predicted)

Chemistry & industry

Applications · 1 item

Uses2,2-Dimethyl-3-butenoic Acid Ethyl Ester is the ethyl ester of 2,2-Dimethyl-3-butenoic Acid (D469055) which is an constituent in the synthesis of metabolites of Simvastatin (S485000), a synthetic derivative of a fermentation product of Aspergillus terreus.