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  • 2-Butenoic acid, ethylester
Name:2-Butenoic acid, ethylester
CAS No:10544-63-5

PRODUCT DESCRIPTION

【Name】
2-Butenoic acid, ethylester
【CAS Registry number】
10544-63-5
【Synonyms】
Crotonicacid, ethyl ester (6CI,8CI)
Ethyl 2-butenoate
NSC 4778
【EINECS(EC#)】
210-808-7
【Molecular Formula】
C6H10O2 (Products with the same molecular formula)
【Molecular Weight】
114.1424
【Inchi】
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3
【InChIKey】
ZFDIRQKJPRINOQ-UHFFFAOYSA-N
【Canonical SMILES】
CCOC(=O)C=CC
【Isomers smiles】
CCOC(=O)/C=C/C
【MOL File】
10544-63-5.mol

Chemical and Physical Properties

【Appearance】
clear colorless liquid
【Density】
0.915g/cm3
【Boiling Point】
138°Cat760mmHg
【Refractive Index】
n20/D 1.424(lit.)
【Flash Point】
28.3°C
【Storage temp】
Flammables area
【Computed Properties】
Molecular Weight:114.1424 [g/mol]
Molecular Formula:C6H10O2
XLogP3-AA:1.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:3
Exact Mass:114.06808
MonoIsotopic Mass:114.06808
Topological Polar Surface Area:26.3
Heavy Atom Count:8
Formal Charge:0
Complexity:94.7
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:3
Conformer Sampling RMSD:0.6
CID Conformer Count:11

Safety and Handling

【Hazard Codes】
F: Flammable;C: Corrosive;
【Risk Statements】
R11
【Safety Statements 】
16-26-36/37/39-45
【Safety】
Slightly toxic by ingestion. Corrosive. An eye irritant and lachrymator. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
【Transport】
UN 1862 3/PG 2
【Specification】

clear colorless liquid
Safety Statements:16-26-36/37/39-45
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

Biomedical Effects and Toxicity

【Pharmacological Action】
May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.

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