08180812482D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.3313    0.8571    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3299    0.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0429   -0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7622    0.0300    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7591    0.8611    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0410    1.2699    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4715    1.2772    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1880    0.8682    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4674    2.1020    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9004    1.2842    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6168    0.8752    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3293    1.2912    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0457    0.8823    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4771   -0.3818    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4778   -1.2068    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1912    0.0313    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9059   -0.3805    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6200    0.0327    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3349   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0489    0.0340    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
M  END
> <ID>
CHEBI:34687

> <NAME>
dibutyl phthalate

> <DEFINITION>
A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of  butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:535597

> <SYNONYM>
Phthalic acid dibutyl ester; Phthalic acid di-n-butyl ester; o-Benzenedicarboxylic acid dibutyl ester; o-Benzenedicarboxylic acid dibutyl ester; n-Butyl phthalate; Dibutyl-o-phthalate; Dibutyl phthalate; Dibutyl o-phthalate; Dibutyl 1,2-benzenedicarboxylate; Di-n-butyl phthalate; DBP; Butyl phthalate; Benzenedicarboxylic acid dibutyl ester; Benzene-o-dicarboxylic acid di-n-butyl ester; Benzene-o-dicarboxylic acid di-n-butyl ester; 1,2-Benzenedicarboxylic acid dibutyl ester

> <IUPAC_NAME>
dibutyl benzene-1,2-dicarboxylate

> <FORMULA>
C16H22O4

> <MASS>
278.34350

> <MONOISOTOPIC_MASS>
278.15181

> <CHARGE>
0

> <SMILES>
CCCCOC(=O)c1ccccc1C(=O)OCCCC

> <INCHI>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

> <INCHIKEY>
DOIRQSBPFJWKBE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1914064

> <CAS_REGISTRY_NUMBER>
84-74-2

> <GMELIN_REGISTRY_NUMBER>
262569

> <REAXYS_REGISTRY_NUMBER>
1914064

> <CHEMIDPLUS>
84-74-2

> <KEGG_COMPOUND_ACCESSION>
C14214

> <NIST_CHEMISTRY_WEBBOOK>
84-74-2

> <WIKIPEDIA_ACCESSION>
Dibutyl_phthalate

> <PUBMED_CITATION>
11133400; 16232742; 19840837; 24213843; 24468924; 24616073; 26730679; 27655612; 28102498; 28363850; 28486587; 28566680; 28580302; 28753974; 28822891; 28823096

$$$$