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Showing metabocard for Butylbenzene (HMDB0059812)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:30:49 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059812
Secondary Accession Numbers
  • HMDB59812
Metabolite Identification
Common NameButylbenzene
DescriptionButylbenzene, also known as 1-phenylbutane, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Butylbenzene is possibly neutral. Butylbenzene is a potentially toxic compound. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059812 (Butylbenzene)

  Mrv1652304272019012D          

 10 10  0  0  0  0            999 V2000
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0059812 (Butylbenzene)

HMDB0059812
     RDKit          3D
Butylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1166    0.7020    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.1126    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.4931   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3145   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.5249   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2979   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.0035   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.9308    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.0909    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.6343    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.7602    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.2329    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.7540   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.0048    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.4782    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.0869   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.4196   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.4359   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.3069   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.3831   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.6564   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.4969    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.0027    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.2954    1.6145 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0059812 (Butylbenzene)

  Mrv1652304272019012D          

 10 10  0  0  0  0            999 V2000
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059812

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

> <INCHI_KEY>
OCKPCBLVNKHBMX-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00307217855182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylbenzene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.820373200333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.90220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059812 (Butylbenzene)

HMDB0059812
     RDKit          3D
Butylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1166    0.7020    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.1126    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.4931   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3145   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.5249   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2979   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.0035   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.9308    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.0909    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.6343    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.7602    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.2329    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.7540   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.0048    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    0.4782    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.0869   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.4196   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.4359   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -2.3069   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.3831   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.6564   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.4969    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.0027    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.2954    1.6145 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0059812 (Butylbenzene)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    5   10                                                       
CONECT    9    6   10                                                       
CONECT   10    7    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0059812 (Butylbenzene)

COMPND    HMDB0059812
HETATM    1  C1  UNL     1       3.117   0.702   0.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.846  -0.113   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.381  -0.493  -0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.113  -1.314  -0.965  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.976  -0.525  -0.313  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.797   0.298  -1.057  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.781   1.003  -0.426  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.994   0.931   0.932  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.146   0.091   1.643  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.149  -0.634   1.060  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.974   1.760   0.554  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.972   0.233   0.787  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.449   0.754  -0.825  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.063  -1.005   1.031  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.096   0.478   0.957  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.179  -1.087  -1.459  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.242   0.420  -1.568  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.199  -1.436  -2.028  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.241  -2.307  -0.549  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.661   0.383  -2.136  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.437   1.656  -0.997  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.777   1.497   1.407  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.276   0.003   2.712  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.480  -1.295   1.615  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
END
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SMILES for HMDB0059812 (Butylbenzene)

CCCCC1=CC=CC=C1
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INCHI for HMDB0059812 (Butylbenzene)

InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-ButylbenzeneChEBI
1-PhenylbutaneChEBI
N-BUTYLBENZENEChEBI
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Namebutylbenzene
Traditional NameN-butylbenzene
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
InChI KeyOCKPCBLVNKHBMX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7419
KEGG Compound IDC18150
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7705
PDB IDNot Available
ChEBI ID44194
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Halbert S, Clavaguera C, Bouchoux G: The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments. J Comput Chem. 2011 Jun;32(8):1550-60. doi: 10.1002/jcc.21733. Epub 2011 Feb 15. [PubMed:21328399 ]
  2. Santiuste JM, Quintanilla-Lopez JE, Takacs JM, Lebron-Aguilar R: Behaviour of the isothermal retention indices of n-alkylbenzenes on stationary phases of different polarity. J Chromatogr A. 2012 Jan 27;1222:90-7. doi: 10.1016/j.chroma.2011.12.007. Epub 2011 Dec 9. [PubMed:22197020 ]
  3. Halbert S, Bouchoux G: Isomerization and dissociation of n-butylbenzene radical cation. J Phys Chem A. 2012 Feb 2;116(4):1307-15. doi: 10.1021/jp211673f. Epub 2012 Jan 23. [PubMed:22229805 ]