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  • 2-Pentynoic acid ethyl ester
Name:2-Pentynoic acid ethyl ester
CAS No:55314-57-3

PRODUCT DESCRIPTION

【Name】
2-Pentynoic acid, ethylester
【Iupac name】
ethyl pent-2-ynoate
【CAS Registry number】
55314-57-3
【Synonyms】
Ethyl2-pentynoate
NSC 190964
【EINECS(EC#)】
259-588-4
【Molecular Formula】
C7H10 O2 (Products with the same molecular formula)
【Molecular Weight】
126.15
【Inchi】
InChI=1/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3
【Canonical SMILES】
CCC#CC(=O)OCC
【MOL File】
55314-57-3.mol

Chemical and Physical Properties

【Density】
0.957
【Boiling Point】
178-179 °C(lit.)
【Refractive Index】
n20/D 1.439(lit.)
【Flash Point】
102 °F
【Computed Properties】
Molecular Weight:126.1531 [g/mol]
Molecular Formula:C7H10O2
XLogP3-AA:1.9
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:126.06808
MonoIsotopic Mass:126.06808
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Formal Charge:0
Complexity:147
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R10;R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
3
【PackingGroup 】
III
【Transport】
UN 3272 3/PG 3

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