Ketcher 05282122052D 1   1.00000     0.00000     0

 17 16  0     0  0            999 V2000
    7.6734   -7.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -8.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -7.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -6.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -8.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713   -8.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374   -8.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -8.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374   -7.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355   -8.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
M  END
> <ID>
CHEBI:89676

> <NAME>
isopropyl dodecanoate

> <DEFINITION>
A fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:88621

> <SYNONYM>
isopropyl laurate; isopropyl dodecanoate; dodecanoic acid methyl ethyl ester; 1-methylethyl dodecanoate

> <IUPAC_NAME>
propan-2-yl dodecanoate

> <FORMULA>
C15H30O2

> <MASS>
242.403

> <MONOISOTOPIC_MASS>
242.22458

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCC(=O)OC(C)C

> <INCHI>
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3

> <INCHIKEY>
UJPPXNXOEVDSRW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
10233-13-3

> <CHEMIDPLUS>
10233-13-3

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010674

> <NIST_CHEMISTRY_WEBBOOK>
10233-13-3

> <PDBECHEM_ACCESSION>
56S

> <PUBMED_CITATION>
19768121; 20809147; 26396194; 20730965; 21841907; 22174797; 23941649; 24085780; 24421258

$$$$