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Showing metabocard for 1-Methyl-4-isobutylbenzene (HMDB0302861)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:14:39 UTC
Update Date2021-09-23 21:14:40 UTC
HMDB IDHMDB0302861
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methyl-4-isobutylbenzene
Description1-methyl-4-isobutylbenzene is a member of the class of compounds known as phenylpropanes. Phenylpropanes are organic compounds containing a phenylpropane moiety. 1-methyl-4-isobutylbenzene can be found in anise, which makes 1-methyl-4-isobutylbenzene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302861 (1-Methyl-4-isobutylbenzene)


  Mrv1533007131513462D          

 11 11  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    2.0625    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
    1.4289   -0.0000    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    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302861 (1-Methyl-4-isobutylbenzene)

HMDB0302861
     RDKit          3D
1-Methyl-4-isobutylbenzene
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2354    0.2054    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    0.1194    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.2131    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.1118   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -0.0950   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.1736   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.4913    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.5944    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -0.5320   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -1.1942   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.0812   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.5347   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.0282    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    1.2444    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.1622    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.0006   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.9484   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.8264   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.4657    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.5834    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.5791    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.5771    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.4700   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.9731    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.1335   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -2.1521   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9406   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0302861 (1-Methyl-4-isobutylbenzene)


  Mrv1533007131513462D          

 11 11  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    2.0625    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
    1.4289   -0.0000    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    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302861

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

> <INCHI_KEY>
VCGBZXLLPCGFQM-UHFFFAOYSA-N

> <FORMULA>
C11H16

> <MOLECULAR_WEIGHT>
148.249

> <EXACT_MASS>
148.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92306854722916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(2-methylpropyl)benzene

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.176245021000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.891000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(2-methylpropyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302861 (1-Methyl-4-isobutylbenzene)

HMDB0302861
     RDKit          3D
1-Methyl-4-isobutylbenzene
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2354    0.2054    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    0.1194    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.2131    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.1118   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -0.0950   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.1736   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.4913    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.5944    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -0.5320   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -1.1942   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.0812   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.5347   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.0282    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    1.2444    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.1622    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.0006   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.9484   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.8264   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.4657    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.5834    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.5791    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.5771    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.4700   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -0.9731    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.1335   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -2.1521   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9406   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0302861 (1-Methyl-4-isobutylbenzene)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   11                                                       
CONECT    9    1    2    8                                                  
CONECT   10    3    4    5                                                  
CONECT   11    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0302861 (1-Methyl-4-isobutylbenzene)

COMPND    HMDB0302861
HETATM    1  C1  UNL     1       4.235   0.205   0.493  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.802   0.119   0.106  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.961   1.213   0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.627   1.112  -0.244  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.088  -0.095  -0.638  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.339  -0.174  -1.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.232  -0.491   0.181  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.081   0.594   1.228  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.653  -0.532  -0.334  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.922  -1.194  -0.656  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.248  -1.081  -0.291  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.854  -0.535  -0.056  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.397   0.028   1.576  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.555   1.244   0.285  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.387   2.162   0.432  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.003   2.001  -0.218  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.442  -0.948  -1.802  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.656   0.826  -1.371  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.965  -1.466   0.585  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.875   0.583   1.973  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.186   1.579   0.682  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.079   0.577   1.663  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.010   0.470  -0.578  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.307  -0.973   0.430  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.661  -1.134  -1.275  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.501  -2.152  -0.967  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.913  -1.941  -0.302  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   23   24   25
CONECT   10   11   11   26
CONECT   11   27
END
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SMILES for HMDB0302861 (1-Methyl-4-isobutylbenzene)

CC(C)CC1=CC=C(C)C=C1
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INCHI for HMDB0302861 (1-Methyl-4-isobutylbenzene)

InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H16
Average Molecular Weight148.249
Monoisotopic Molecular Weight148.125200515
IUPAC Name1-methyl-4-(2-methylpropyl)benzene
Traditional Name1-methyl-4-(2-methylpropyl)benzene
CAS Registry NumberNot Available
SMILES
CC(C)CC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChI KeyVCGBZXLLPCGFQM-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
Source
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
PropertyValueSource
logP4.83ALOGPS
logP4.18ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.89 m³·mol⁻¹ChemAxon
Polarizability18.92 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
AllCCS[M+H]+128.44232859911
AllCCS[M+H-H2O]+123.83532859911
AllCCS[M+Na]+133.98132859911
AllCCS[M+NH4]+132.74132859911
AllCCS[M-H]-134.26532859911
AllCCS[M+Na-2H]-135.6332859911
AllCCS[M+HCOO]-137.20332859911
DeepCCS[M+H]+143.23230932474
DeepCCS[M-H]-139.50130932474
DeepCCS[M-2H]-177.16230932474
DeepCCS[M+Na]+152.730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202219.6407 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.93 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2428.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid748.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid285.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid505.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid902.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid872.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)252.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1674.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid726.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1775.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid577.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid515.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate590.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA485.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water16.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 10V, Positive-QTOFsplash10-0002-0900000000-418f5e7cd74127a4129d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 20V, Positive-QTOFsplash10-052b-4900000000-572caaddf0a6a18252182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 40V, Positive-QTOFsplash10-0a4i-9300000000-c2a7f96691f056b317772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-11e9f7529a87d887ccf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-0fd62d56cf50fc1e75822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 40V, Negative-QTOFsplash10-053v-4900000000-993267b8cc3438180f8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 10V, Positive-QTOFsplash10-0002-3900000000-cd13167439faa4fc6c252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 20V, Positive-QTOFsplash10-0a4l-6900000000-21b42078c28510e60ab82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 40V, Positive-QTOFsplash10-0006-9200000000-e2cd8bd421c60fdb90a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-ab1ae225efa93f5b6fa02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-e301d61ad9f3e4bfe3942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-4-isobutylbenzene 40V, Negative-QTOFsplash10-0006-9400000000-d811a723101a8d9f68332021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006568
KNApSAcK IDNot Available
Chemspider ID19966
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21240
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available