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  • ethyl (2E)-pent-2-enoate
Name:ethyl (2E)-pent-2-enoate
CAS No:27805-84-1

PRODUCT DESCRIPTION

【Name】
ethyl (2E)-pent-2-enoate
【Iupac name】
ethyl (E)-pent-2-enoate
【CAS Registry number】
24410-84-2;27805-84-1
【Synonyms】
(E)-2-Pentenoic acid ethyl ester
Ethyl 2-pentenoate
ethyl pent-2-en-1-oate
Ethyl trans-2-pentenoate
【Molecular Formula】
C7H12O2 (Products with the same molecular formula)
【Molecular Weight】
128.169
【Inchi】
InChI=1/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+
【Canonical SMILES】
CCC=CC(=O)OCC
【Isomers smiles】
CC/C=C/C(=O)OCC
【MOL File】
24410-84-2;27805-84-1.mol

Chemical and Physical Properties

【Density】
0.907g/cm3
【Boiling Point】
149.3°C at 760 mmHg
【Vapour】
4.06mmHg at 25°C
【Refractive Index】
1.427
【Flash Point】
45.4°C
【Computed Properties】
Molecular Weight:128.16898 [g/mol]
Molecular Formula:C7H12O2
XLogP3-AA:1.7
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:4
Exact Mass:128.08373
MonoIsotopic Mass:128.08373
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Formal Charge:0
Complexity:106
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:25

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