Marvin  09241215442D          

 12 11  0  0  0  0            999 V2000
    6.7292   -5.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -5.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -2.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437   -4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437   -3.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -5.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1581   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727   -3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <ID>
CHEBI:68508

> <NAME>
diethyl maleate

> <DEFINITION>
A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10°C) with boiling point 220°C at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis.

> <STAR>
3

> <SYNONYM>
maleic acid, diethyl ester; 2-butenedioic acid (2Z)-, dimethyl ester

> <IUPAC_NAME>
diethyl (2Z)-but-2-enedioate

> <FORMULA>
C8H12O4

> <MASS>
172.17850

> <MONOISOTOPIC_MASS>
172.07356

> <CHARGE>
0

> <SMILES>
CCOC(=O)\C=C/C(=O)OCC

> <INCHI>
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-

> <INCHIKEY>
IEPRKVQEAMIZSS-WAYWQWQTSA-N

> <CAS_REGISTRY_NUMBER>
141-05-9

> <REAXYS_REGISTRY_NUMBER>
907616

> <CHEMIDPLUS>
141-05-9

> <NIST_CHEMISTRY_WEBBOOK>
141-05-9

> <PUBMED_CITATION>
1471155; 1609410; 3341033

$$$$