Ketcher 07281614002D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   13.2579  -23.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1240  -23.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901  -23.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8559  -23.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7220  -23.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5881  -23.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1240  -22.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7220  -24.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3919  -23.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5259  -23.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  7  2  2  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  8  5  1  0     0  0
  6  5  1  0     0  0
  1  9  1  0     0  0
  9 10  1  0     0  0
M  END
> <ID>
CHEBI:87683

> <NAME>
isobutyl butyrate

> <DEFINITION>
A butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery.

> <STAR>
3

> <SYNONYM>
isobutyl n-butyrate; isobutyl butyrate; isobutyl butanoate; Butyric acid, isobutyl ester; butanoic acid, methyl propyl ester; butanoic acid, isobutyl ester; butanoic acid, 2-methylpropyl ester; 2-methylpropyl butyrate; 2-methylpropyl butanoate; 2-methyl-1-propyl butyrate

> <IUPAC_NAME>
2-methylpropyl butanoate

> <FORMULA>
C8H16O2

> <MASS>
144.212

> <MONOISOTOPIC_MASS>
144.11503

> <CHARGE>
0

> <SMILES>
C(C(=O)OCC(C)C)CC

> <INCHI>
InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3

> <INCHIKEY>
RGFNRWTWDWVHDD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
539-90-2

> <REAXYS_REGISTRY_NUMBER>
1747322

> <CHEMIDPLUS>
539-90-2

> <NIST_CHEMISTRY_WEBBOOK>
539-90-2

> <PUBMED_CITATION>
23454028; 27439360

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