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

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

CCCC1=CC=CC=C1C
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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
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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
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.41ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability16.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.16131661259
DarkChem[M-H]-126.57831661259
DeepCCS[M+H]+131.30330932474
DeepCCS[M-H]-128.13530932474
DeepCCS[M-2H]-165.22930932474
DeepCCS[M+Na]+140.24630932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-135.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-2-propylbenzeneCCCC1=CC=CC=C1C1314.8Standard polar33892256
1-Methyl-2-propylbenzeneCCCC1=CC=CC=C1C1056.6Standard non polar33892256
1-Methyl-2-propylbenzeneCCCC1=CC=CC=C1C1050.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methyl-2-propylbenzene CI-B (Non-derivatized)splash10-000i-1900000000-d0054cb7d77858a867632017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methyl-2-propylbenzene CI-B (Non-derivatized)splash10-000i-1900000000-d0054cb7d77858a867632018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-propylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-8b3dcc6c7b32070f25a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-propylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-c23e4e477f700304999e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 20V, Positive-QTOFsplash10-000i-2900000000-2121d787aac9771ce98d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 40V, Positive-QTOFsplash10-0006-9200000000-8e167901ee3c51b6b00c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-2edd75a3f8fe0b50523b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-1c275cf2ba118f325f572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 40V, Negative-QTOFsplash10-067l-5900000000-bb475f058653e654c59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 10V, Positive-QTOFsplash10-0006-9200000000-72d624bebb92675564ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 20V, Positive-QTOFsplash10-0006-9500000000-1979af23db1df16eb3912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 40V, Positive-QTOFsplash10-014l-9500000000-036df5d26e9968de6fba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-1bc59ebf77d348804c522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-propylbenzene 40V, Negative-QTOFsplash10-0006-9500000000-99ec2b1a3476a1d3159b2021-09-24Wishart LabView Spectrum
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.. .