Ketcher 01132309382D 1   1.00000     0.00000     0

 13 12  0     0  0            999 V2000
   12.7691   -6.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -7.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3672   -6.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5013   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2333   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3672   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -6.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9031   -6.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0371   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710   -6.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0     0  0
  1  8  1  0     0  0
  2  7  2  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
M  END
> <ID>
CHEBI:194238

> <NAME>
trans-3-hexenyl isovalerate

> <DEFINITION>
A 3-hexenyl isovalerate in which the double bond adopts trans-configuration.

> <STAR>
3

> <SYNONYM>
trans-hex-3-enyl isovalerate; trans-hex-3-enyl 3-methylbutyrate; trans-hex-3-enyl 3-methylbutanoate; trans-3-hexenyl isopentanoate; trans-3-hexenyl 3-methylbutyrate; trans-3-hexenyl 3-methylbutanoate; isovaleric acid trans-3-hexenyl ester; [(E)-hex-3-enyl] 3-methylbutanoate; 3-methylbutanoic acid (E)-3-hexenyl ester; 3-methylbutanoic acid (3E)-3-hexen-1-yl ester; (E)-hex-3-enyl isovalerate; (E)-hex-3-enyl 3-methylbutyrate; (E)-hex-3-enyl 3-methylbutanoate; (E)-hex-3-en-1-yl 3-methylbutanoate; (E)-3-hexenyl isovalerate; (E)-3-hexenyl isopentanoate; (E)-3-hexenyl 3-methylbutyrate; (E)-3-hexenyl 3-methylbutanoate; (E)-3-hexen-1-yl isovalerate; (3E)-hexenyl isovalerate; (3E)-hexenyl 3-methyl butyrate; (3E)-hex-3-enyl isovalerate; (3E)-hex-3-enyl 3-methylbutyrate; (3E)-3-hexenyl 3-methylbutanoate

> <IUPAC_NAME>
(3E)-hex-3-en-1-yl 3-methylbutanoate

> <FORMULA>
C11H20O2

> <MASS>
184.279

> <MONOISOTOPIC_MASS>
184.14633

> <CHARGE>
0

> <SMILES>
CC\C=C\CCOC(=O)CC(C)C

> <INCHI>
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+

> <INCHIKEY>
AIQLNKITFBJPFO-AATRIKPKSA-N

> <CAS_REGISTRY_NUMBER>
88296-26-8

> <REAXYS_REGISTRY_NUMBER>
32652697

> <CHEMIDPLUS>
88296-26-8

> <PUBMED_CITATION>
31478003; 31505888

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