Hmdb loader

Showing metabocard for 1-Methyl-2-propylbenzene (HMDB0032627)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:52 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032627
Secondary Accession Numbers
  • HMDB32627
Metabolite Identification
Common Name1-Methyl-2-propylbenzene
Description1-Methyl-2-propylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Methyl-2-propylbenzene has been detected, but not quantified in, fats and oils and sweet cherries (Prunus avium). This could make 1-methyl-2-propylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methyl-2-propylbenzene.
Structure
Data?1563862284
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032627 (1-Methyl-2-propylbenzene)

  Mrv0541 05061306362D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032627 (1-Methyl-2-propylbenzene)

HMDB0032627
     RDKit          3D
1-Methyl-2-propylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4423    0.5566    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.7943    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.6214   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.0896   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.4345   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    2.1501   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.5392    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.2119    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -0.5404    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.9739    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.4254    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    0.8403    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.3474   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -1.3263   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -1.4637    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.0526   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -1.6072   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    1.8954   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    3.1954   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.0997    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.3355    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -2.5801   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.3222    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.1683    1.4854 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  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
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0032627 (1-Methyl-2-propylbenzene)

  Mrv0541 05061306362D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032627

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=CC=C1C

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

> <INCHI_KEY>
YQZBFMJOASEONC-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.923424772605212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-propylbenzene

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.8892259246666665

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-propylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032627 (1-Methyl-2-propylbenzene)

HMDB0032627
     RDKit          3D
1-Methyl-2-propylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4423    0.5566    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -0.7943    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.6214   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.0896   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.4345   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    2.1501   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.5392    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.2119    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -0.5404    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.9739    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.4254    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    0.8403    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.3474   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -1.3263   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -1.4637    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.0526   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -1.6072   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    1.8954   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    3.1954   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.0997    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.3355    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -2.5801   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.3222    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.1683    1.4854 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  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
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0032627 (1-Methyl-2-propylbenzene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    3   10                                                       
CONECT    7    4    9                                                       
CONECT    8    5   10                                                       
CONECT    9    2    7   10                                                  
CONECT   10    6    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0032627 (1-Methyl-2-propylbenzene)

COMPND    HMDB0032627
HETATM    1  C1  UNL     1      -2.442   0.557   0.542  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.004  -0.794   0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.976  -0.621  -1.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.221   0.090  -0.562  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.364   1.435  -0.890  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.455   2.150  -0.465  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.444   1.539   0.307  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.289   0.212   0.623  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.193  -0.540   0.206  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.063  -1.974   0.561  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.484   0.425   0.918  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.797   0.840   1.420  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.418   1.347  -0.216  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.880  -1.326  -0.448  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.661  -1.464   0.816  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.420  -0.053  -1.904  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.685  -1.607  -1.457  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.431   1.895  -1.501  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.537   3.195  -0.739  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.311   2.100   0.647  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.028  -0.335   1.226  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.674  -2.580  -0.288  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.120  -2.322   0.777  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.498  -2.168   1.485  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5    9
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   22   23   24
END
Download

SMILES for HMDB0032627 (1-Methyl-2-propylbenzene)

CCCC1=CC=CC=C1C
Download

INCHI for HMDB0032627 (1-Methyl-2-propylbenzene)

InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-2-N-propylbenzeneHMDB
1-Methyl-2-propyl-benzeneHMDB
2-N-PropyltolueneHMDB
2-PropyltolueneHMDB
O-Propyl-tolueneHMDB
O-PropyltolueneHMDB
O-Propyltoluene, 8ciHMDB
Toluene, O-propyl- (8ci)HMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-2-propylbenzene
Traditional Name1-methyl-2-propylbenzene
CAS Registry Number1074-17-5
SMILES
CCCC1=CC=CC=C1C
InChI Identifier
InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
InChI KeyYQZBFMJOASEONC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-60.3 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility12.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.50Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010571
KNApSAcK IDNot Available
Chemspider ID13471
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14091
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1528331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .