Ketcher 08271510092D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
   15.4664   -6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004   -7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7343   -6.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -7.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023   -6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1363   -7.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004   -8.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3324   -7.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1985   -6.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -7.0332    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
  6  5  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
  6 10  1  0     0  0
 10 11  1  0     0  0
M  END
> <ID>
CHEBI:87684

> <NAME>
pentyl butyrate

> <DEFINITION>
The butyrate ester of pentan-1-ol.

> <STAR>
3

> <SYNONYM>
n-Amyl butyrate; Amyl butyrate; Amyl butanoate

> <IUPAC_NAME>
pentyl butanoate

> <FORMULA>
C9H18O2

> <MASS>
158.238

> <MONOISOTOPIC_MASS>
158.13068

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

> <INCHIKEY>
CFNJLPHOBMVMNS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
540-18-1

> <REAXYS_REGISTRY_NUMBER>
1752307

> <CHEMIDPLUS>
540-18-1

> <NIST_CHEMISTRY_WEBBOOK>
540-18-1

> <PUBMED_CITATION>
21887525

$$$$