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Showing metabocard for Butylparaben (HMDB0032575)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:35 UTC
Update Date2023-02-21 17:22:23 UTC
HMDB IDHMDB0032575
Secondary Accession Numbers
  • HMDB32575
Metabolite Identification
Common NameButylparaben
DescriptionButylparaben, also known as butyl par asept or tegosept b, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Butylparaben displayed the most competitive binding to rat estrogen receptors when tested along with methyl, ethyl, and propylparabens. Butylparaben is a very faint and phenolic tasting compound. Butylparaben is a potentially toxic compound. However, parabens have not been proven to cause breast cancer. It has been used in cosmetic products since the 1940s and in pharmaceutical products since 1924.
Structure
Data?1677000143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032575 (Butylparaben)

  Mrv1652305271900042D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032575 (Butylparaben)

HMDB0032575
     RDKit          3D
Butylparaben
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.8842   -0.3547   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    0.0158    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.2841   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    0.1362    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.0754    1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.4704    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    1.2399   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    0.2196   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.6276    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -0.9311    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.3688   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.7032   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4755   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.7944   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    0.5017   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -1.3095   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -0.4950   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -0.4642    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.1214    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -1.3773   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.2143   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.1801    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -0.4753    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.0784    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -1.6100    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.3192   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    0.8969   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.4504   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0032575 (Butylparaben)

  Mrv1652305271900042D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032575

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <INCHI_KEY>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.454019023818127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.997056473

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022310929065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410804243821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylparaben

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032575 (Butylparaben)

HMDB0032575
     RDKit          3D
Butylparaben
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.8842   -0.3547   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    0.0158    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.2841   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    0.1362    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.0754    1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.4704    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    1.2399   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    0.2196   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.6276    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -0.9311    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.3688   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.7032   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.4755   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.7944   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804    0.5017   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -1.3095   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -0.4950   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -0.4642    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.1214    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -1.3773   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.2143   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.1801    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -0.4753    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.0784    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -1.6100    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.3192   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    0.8969   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.4504   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

PDB for HMDB0032575 (Butylparaben)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    3   14                                                       
CONECT    9    4    5   11                                                  
CONECT   10    6    7   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0032575 (Butylparaben)

COMPND    HMDB0032575
HETATM    1  C1  UNL     1      -4.884  -0.355  -0.764  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.945   0.016   0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.493  -0.284  -0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.667   0.136   1.177  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.300  -0.075   1.018  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.495   0.470   0.048  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.032   1.240  -0.792  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.928   0.220  -0.080  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.480  -0.628   0.854  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.821  -0.931   0.823  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.594  -0.369  -0.161  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.954  -0.703  -0.157  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.040   0.476  -1.091  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.686   0.794  -1.076  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.980   0.502  -1.466  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.655  -1.309  -1.265  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.900  -0.495  -0.295  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.184  -0.464   1.298  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.047   1.121   0.499  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.398  -1.377  -0.142  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.170   0.214  -0.925  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.942   1.180   1.413  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.012  -0.475   2.041  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.887  -1.078   1.634  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.262  -1.610   1.573  1.00  0.00           H  
HETATM   26  H12 UNL     1       6.554  -0.319  -0.852  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.677   0.897  -1.846  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.230   1.450  -1.790  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
END
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SMILES for HMDB0032575 (Butylparaben)

CCCCOC(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0032575 (Butylparaben)

InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Namebutyl 4-hydroxybenzoate
Traditional Namebutylparaben
CAS Registry Number94-26-8
SMILES
CCCCOC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChI KeyQFOHBWFCKVYLES-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point68 - 69 °CNot Available
Boiling Point156.00 to 157.00 °C. @ 3.50 mm HgThe Good Scents Company Information System
Water Solubility0.21 mg/mL at 20 °CNot Available
LogP3.57Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.000483 (0.000373-0.000693) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00124 (0.00110-0.00145) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010512
KNApSAcK IDNot Available
Chemspider ID6916
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButylparaben
METLIN IDNot Available
PubChem Compound7184
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Qian L, Guan Y, Xiao H: Preparation and characterization of inclusion complexes of a cationic beta-cyclodextrin polymer with butylparaben or triclosan. Int J Pharm. 2008 Jun 5;357(1-2):244-51. doi: 10.1016/j.ijpharm.2008.01.018. Epub 2008 Jan 19. [PubMed:18294789 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .