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Showing metabocard for 1-Isopropyl-3-methylbenzene (HMDB0037051)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:17:38 UTC
Update Date2022-03-07 02:55:10 UTC
HMDB IDHMDB0037051
Secondary Accession Numbers
  • HMDB37051
Metabolite Identification
Common Name1-Isopropyl-3-methylbenzene
Description1-Isopropyl-3-methylbenzene, also known as 1-methyl-3-isopropylbenzene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 1-Isopropyl-3-methylbenzene is found, on average, in the highest concentration within sweet basils (Ocimum basilicum) and blackcurrants (Ribes nigrum). 1-Isopropyl-3-methylbenzene has also been detected, but not quantified in, fruits. This could make 1-isopropyl-3-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isopropyl-3-methylbenzene.
Structure
Data?1563862969
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037051 (1-Isopropyl-3-methylbenzene)


  Mrv1652303202019022D          

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

3D MOL for HMDB0037051 (1-Isopropyl-3-methylbenzene)

HMDB0037051
     RDKit          3D
1-Isopropyl-3-methylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.0726   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.2723   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.6441    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.4235    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2585    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.3475    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.2116    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -0.5989   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.2037    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3986   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.3343   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.9475   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.3612   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.7947    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -2.1362    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.8803    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.9003    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.5759   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0736   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.6339   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    1.1375    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6950    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.7898   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.1192   -0.9544 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
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0037051 (1-Isopropyl-3-methylbenzene)


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
   -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
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037051

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XCYJPXQACVEIOS-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.933451993057314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.731676356

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.290000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-cymene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037051 (1-Isopropyl-3-methylbenzene)

HMDB0037051
     RDKit          3D
1-Isopropyl-3-methylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.0726   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.2723   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.6441    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.4235    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2585    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.3475    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.2116    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -0.5989   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.2037    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    0.3986   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.3343   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.9475   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.3612   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.7947    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -2.1362    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.8803    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.9003    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.5759   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.0736   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.6339   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    1.1375    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6950    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.7898   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.1192   -0.9544 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
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0037051 (1-Isopropyl-3-methylbenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    9   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    5    7                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0037051 (1-Isopropyl-3-methylbenzene)

COMPND    HMDB0037051
HETATM    1  C1  UNL     1       2.766   1.073  -1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.844   0.272  -0.250  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.409  -0.644   0.609  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.599  -1.424   1.432  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.229  -1.258   1.366  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.364  -0.347   0.514  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.832  -0.212   0.484  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.280  -0.599  -0.931  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.297   1.204   0.720  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.481   0.399  -0.278  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.637   1.334  -0.433  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.300   1.948  -1.551  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.203   0.361  -1.861  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.479  -0.795   0.682  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.073  -2.136   2.098  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.370  -1.880   2.019  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.288  -0.900   1.192  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.433  -0.576  -1.640  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.070   0.074  -1.278  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.689  -1.634  -0.918  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.380   1.138   1.009  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.782   1.695   1.558  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.274   1.790  -0.217  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.038   1.119  -0.954  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
CONECT   10   24
END
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SMILES for HMDB0037051 (1-Isopropyl-3-methylbenzene)

CC(C)C1=CC=CC(C)=C1
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INCHI for HMDB0037051 (1-Isopropyl-3-methylbenzene)

InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-3-isopropylbenzeneMeSH
1-Methyl-3-(1-methylethyl)-benzeneHMDB
1-Methyl-3-(1-methylethyl)benzeneHMDB
1-Methyl-3-(1-methylethyl)benzene, 9ciHMDB
3-IsopropyltolueneHMDB
3-Methyl-1-isopropylbenzeneHMDB
beta-CymeneHMDB
m-CymeneHMDB
m-CymolHMDB
m-IsopropyltolueneHMDB
m-Mentha-1,3,5-trieneHMDB
m-MethylisopropylbenzeneHMDB
Meta-cymeneHMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-3-(propan-2-yl)benzene
Traditional NameM-cymene
CAS Registry Number535-77-3
SMILES
CC(C)C1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChI KeyXCYJPXQACVEIOS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • 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
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-63.75 °CNot Available
Boiling Point174.00 to 176.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.042 mg/mL at 25 °CNot Available
LogP4.50Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.07ALOGPS
logP3.73ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability16.93 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]+128.95231661259
DarkChem[M-H]-129.15231661259
DeepCCS[M+H]+132.78630932474
DeepCCS[M-H]-128.95630932474
DeepCCS[M-2H]-166.21630932474
DeepCCS[M+Na]+141.75630932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.57 minutes32390414
Predicted by Siyang on May 30, 202218.2838 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.62 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid40.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2196.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid696.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid268.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid469.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid813.9 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 Acid772.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)202.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1569.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid632.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1647.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid546.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid491.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate558.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA480.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water25.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isopropyl-3-methylbenzeneCC(C)C1=CC=CC(C)=C11277.7Standard polar33892256
1-Isopropyl-3-methylbenzeneCC(C)C1=CC=CC(C)=C11020.2Standard non polar33892256
1-Isopropyl-3-methylbenzeneCC(C)C1=CC=CC(C)=C1993.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Isopropyl-3-methylbenzene CI-B (Non-derivatized)splash10-0016-4900000000-7e22c2f43a675e8f38262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Isopropyl-3-methylbenzene CI-B (Non-derivatized)splash10-0016-4900000000-7e22c2f43a675e8f38262018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isopropyl-3-methylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-8900000000-3fd90a831bc2b2eab9b82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isopropyl-3-methylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-3900000000-63e35dd6fd0426ea41152015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-666de596259b0d70d4402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Positive-QTOFsplash10-000i-2900000000-e4c598c7d1a44b8e096c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Positive-QTOFsplash10-014i-9600000000-0e9f7bcebf899619c2f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-09b3c3fc331c3d7dbd002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-24da1976a78e69448d432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Negative-QTOFsplash10-00lu-4900000000-f49be135fafd0f5123632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-0ffbfca8607ff670721d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Negative-QTOFsplash10-014l-9700000000-34c004e46fe6c9a7f8372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 10V, Positive-QTOFsplash10-0006-9100000000-79ea49b7657805a47ec02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 20V, Positive-QTOFsplash10-0006-9100000000-aa1b0d085bc864bd9b5a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-3-methylbenzene 40V, Positive-QTOFsplash10-00mo-9000000000-ec5ad2fa68c443e310112021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016033
KNApSAcK IDC00010967
Chemspider ID10355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057021
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.. .