Marvin  10180723392D          

  6  5  0  0  0  0            999 V2000
   -1.4290   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:27750

> <NAME>
ethyl acetate

> <DEFINITION>
The acetate ester formed between acetic acid and ethanol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42244; CHEBI:2389; CHEBI:23989

> <SYNONYM>
vinegar naphtha; EtOAc; Ethylazetat; Ethylacetat; ethyl ethanoate; ethyl acetic ester; ethyl acetate; ETHYL ACETATE; Ethyl acetate; Essigsaeureethylester; Essigester; CH3-CO-O-CH3; AcOEt; Acetyl ester; acetoxyethane; acetic ester; acetic acid, ethyl ester; acetic acid ethyl ester; 1-acetoxyethane

> <IUPAC_NAME>
ethyl acetate

> <FORMULA>
C4H8O2

> <MASS>
88.10512

> <MONOISOTOPIC_MASS>
88.05243

> <CHARGE>
0

> <SMILES>
CCOC(C)=O

> <INCHI>
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

> <INCHIKEY>
XEKOWRVHYACXOJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506104

> <CAS_REGISTRY_NUMBER>
141-78-6

> <GMELIN_REGISTRY_NUMBER>
26306

> <REAXYS_REGISTRY_NUMBER>
506104

> <CHEMIDPLUS>
141-78-6

> <KEGG_COMPOUND_ACCESSION>
C00849

> <KEGG_DRUG_ACCESSION>
D02319

> <KNAPSACK_ACCESSION>
C00001308

> <NIST_CHEMISTRY_WEBBOOK>
141-78-6

> <PDBECHEM_ACCESSION>
EEE

> <WIKIPEDIA_ACCESSION>
Ethyl_acetate

> <PUBMED_CITATION>
11684179; 15497757; 21764274; 21797203; 23078109; 23089728; 23108979; 23351147; 23614288

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