Marvin  06120712292D          

 15 15  0  0  0  0            999 V2000
   -0.6839    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    2.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    4.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1115    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0
  5  4  2  0  0  0  0
 11  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:34304

> <NAME>
fenobucarb

> <DEFINITION>
A carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid.

> <STAR>
3

> <SYNONYM>
Methylcarbamic acid o-sec-butylphenyl ester; Fenobucarb; BPMC; 2-sec-Butylphenyl N-methylcarbamate; 2-sec-Butylphenyl N-methylcarbamate; 2-sec-Butylphenyl methylcarbamate; 2-(1-methylpropyl)phenyl methylcarbamate

> <IUPAC_NAME>
2-(butan-2-yl)phenyl methylcarbamate

> <FORMULA>
C12H17NO2

> <MASS>
207.26892

> <MONOISOTOPIC_MASS>
207.12593

> <CHARGE>
0

> <SMILES>
CCC(C)c1ccccc1OC(=O)NC

> <INCHI>
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

> <INCHIKEY>
DIRFUJHNVNOBMY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2052332

> <CAS_REGISTRY_NUMBER>
3766-81-2

> <REAXYS_REGISTRY_NUMBER>
2052332

> <CHEMIDPLUS>
3766-81-2

> <KEGG_COMPOUND_ACCESSION>
C14425

> <NIST_CHEMISTRY_WEBBOOK>
3766-81-2

> <WIKIPEDIA_ACCESSION>
Fenobucarb

> <PUBMED_CITATION>
19089593; 24553419; 6510612

$$$$