Ketcher 06101512082D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
   19.4194   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5533   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6873   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9552   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0891   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3571   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6250   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2854   -6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7590   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -7.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194   -7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5533   -7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6873   -7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  1 12  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 12 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
M  END
> <ID>
CHEBI:85983

> <NAME>
butyl octadecanoate

> <DEFINITION>
A fatty acid ester that is the butyl ester of  stearic acid.

> <STAR>
3

> <SYNONYM>
N-Butyl stearate; Butyl stearate; Butyl octadecylate

> <IUPAC_NAME>
butyl octadecanoate

> <FORMULA>
C22H44O2

> <MASS>
340.58360

> <MONOISOTOPIC_MASS>
340.33413

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCC

> <INCHI>
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

> <INCHIKEY>
ULBTUVJTXULMLP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123-95-5

> <REAXYS_REGISTRY_NUMBER>
1792866

> <CHEMIDPLUS>
123-95-5

> <NIST_CHEMISTRY_WEBBOOK>
123-95-5

$$$$