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Showing metabocard for Isopropylbenzene (HMDB0034029)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:48:15 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034029
Secondary Accession Numbers
  • HMDB34029
Metabolite Identification
Common NameIsopropylbenzene
DescriptionIsopropylbenzene, also known as 2-phenylpropane or benzene, isopropyl, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Isopropylbenzene is found, on average, in the highest concentration within ceylon cinnamons and gingers. Isopropylbenzene has also been detected, but not quantified, in several different foods, such as celery stalks, cumins , herbs and spices, and sweet cherries. Isopropylbenzene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Isopropylbenzene is a component of petroleum destillates. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are also irritating to the skin. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Treatment is mainly symptomatic and supportive. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration.
Structure
Data?1563862498
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034029 (Isopropylbenzene)


  Mrv1652303202019012D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0034029 (Isopropylbenzene)

HMDB0034029
     RDKit          3D
Isopropylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0422   -0.7651   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.4001    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.7645    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1493    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9164    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.7233    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2909   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.0871   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.8706   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0681   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.6394   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.0122   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.2580    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.4008    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.3652    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.3353    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.7345    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.3539    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.4142   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    1.8757   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.4797   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0034029 (Isopropylbenzene)


  Mrv1652303202019012D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034029

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHI_KEY>
RWGFKTVRMDUZSP-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.817769418826202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-yl)benzene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.218254966666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.2488

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cumene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034029 (Isopropylbenzene)

HMDB0034029
     RDKit          3D
Isopropylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0422   -0.7651   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.4001    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.7645    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1493    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9164    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.7233    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2909   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.0871   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.8706   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0681   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.6394   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.0122   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.2580    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.4008    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.3652    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.3353    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.7345    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.3539    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.4142   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    1.8757   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.4797   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0034029 (Isopropylbenzene)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    9                                                  
CONECT    9    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0034029 (Isopropylbenzene)

COMPND    HMDB0034029
HETATM    1  C1  UNL     1      -2.042  -0.765  -0.722  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.214  -0.400   0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.892   0.765   1.162  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.193  -0.149   0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.185  -0.916   0.716  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.527  -0.723   0.454  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.918   0.291  -0.398  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.947   1.087  -0.966  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.614   0.871  -0.685  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.152   0.068  -1.433  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.645  -1.639  -1.260  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.061  -1.012  -0.353  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.281  -1.258   1.187  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.375   1.401   0.364  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.736   0.365   1.762  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.244   1.335   1.828  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.925  -1.734   1.398  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.288  -1.354   0.904  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.980   0.414  -0.581  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.240   1.876  -1.627  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.176   1.480  -1.116  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
END
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SMILES for HMDB0034029 (Isopropylbenzene)

CC(C)C1=CC=CC=C1
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INCHI for HMDB0034029 (Isopropylbenzene)

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1-Methylethyl)benzeneChEBI
2-PhenylpropaneChEBI
CumolMeSH
(1-Methylethyl)-benzeneHMDB
(1-Methylethyl)benzene (cumene)HMDB
(Methylethyl)benzeneHMDB
(Propan-2-yl)benzeneHMDB
1-Methylethyl-benzeneHMDB
1-Methylethylbenzene, 9ciHMDB
2-FenilpropanoHMDB
2-Fenyl-propaanHMDB
2-Phenyl-propaneHMDB
Benzene, (1-methylethyl)-, oxidized, polyphenyl residuesHMDB
Benzene, (1-methylethyl)-, oxidized, sulfurized by-productsHMDB
Benzene, isopropylHMDB
Benzene,isopropyl cumolHMDB
CumeenHMDB
CumeneHMDB
CUMENE (cumene hydroperoxide (80-15-9))HMDB
I-propyl-benzeneHMDB
I-propylbenzeneHMDB
iso-Propylbenzene (cumene)HMDB
IsopropilbenzeneHMDB
Isopropyl-benzeneHMDB
Isopropyl-benzolHMDB
IsopropylbenzeenHMDB
IsopropylbenzenHMDB
IsopropylbenzolHMDB
Oxidized cumene polyphenyl residuesHMDB
Phenol bottomsHMDB
Polyphenyl residueHMDB
Propane, 2-phenylHMDB
Sulfurized by-product OF cumene oxidationHMDB
IsopropylbenzeneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name(propan-2-yl)benzene
Traditional Namecumene
CAS Registry Number98-82-8
SMILES
CC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI KeyRWGFKTVRMDUZSP-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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleBiological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-96.9 °CNot Available
Boiling Point152.00 to 153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.061 mg/mL at 25 °CNot Available
LogP3.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.67ALOGPS
logP3.22ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.25 m³·mol⁻¹ChemAxon
Polarizability14.82 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]+125.15931661259
DarkChem[M-H]-121.7131661259
DeepCCS[M+H]+128.25630932474
DeepCCS[M-H]-124.94930932474
DeepCCS[M-2H]-162.05130932474
DeepCCS[M+Na]+137.21130932474
AllCCS[M+H]+121.132859911
AllCCS[M+H-H2O]+116.232859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-129.132859911

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, 2022.6.15 minutes32390414
Predicted by Siyang on May 30, 202217.4797 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.59 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid51.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2237.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid685.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid267.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid462.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid742.3 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 Acid749.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)215.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1488.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid576.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1513.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid518.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid500.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate571.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA479.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsopropylbenzeneCC(C)C1=CC=CC=C11178.1Standard polar33892256
IsopropylbenzeneCC(C)C1=CC=CC=C1933.0Standard non polar33892256
IsopropylbenzeneCC(C)C1=CC=CC=C1910.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-5900000000-d7826e94822da05cb9c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-5900000000-656039b1dd961fda49042017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-5900000000-b19bd34b1ebead05ac652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-1900000000-97ac180f6d1c8c215ca12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene CI-B (Non-derivatized)splash10-05fr-2900000000-39c80e40c5435cf053942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-5900000000-d7826e94822da05cb9c22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-5900000000-656039b1dd961fda49042018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-5900000000-b19bd34b1ebead05ac652018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene EI-B (Non-derivatized)splash10-0a4i-1900000000-97ac180f6d1c8c215ca12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropylbenzene CI-B (Non-derivatized)splash10-05fr-2900000000-39c80e40c5435cf053942018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-4282a3b73324784a40882016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-7900000000-34bd38a75dcd3bb2fb0e2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 10V, Positive-QTOFsplash10-00di-0900000000-de6900b5ecae080c15b22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 20V, Positive-QTOFsplash10-00di-2900000000-280ab4235a4dffc8044f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 40V, Positive-QTOFsplash10-0pi3-9400000000-58e470689f0010348e802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 10V, Negative-QTOFsplash10-014i-0900000000-8bb4d370a977170617542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 20V, Negative-QTOFsplash10-014i-0900000000-92886075d0b76e117cc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 40V, Negative-QTOFsplash10-014i-5900000000-375849fd3939bf16ab912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 10V, Positive-QTOFsplash10-00dl-7900000000-835f64dfcaef3b8ebf302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 20V, Positive-QTOFsplash10-004l-9300000000-278676596fcf4bda2bb52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 40V, Positive-QTOFsplash10-004i-9000000000-557a5342da32a2dd8a612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 10V, Negative-QTOFsplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 20V, Negative-QTOFsplash10-014i-0900000000-28d8a72cb103dbe313792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylbenzene 40V, Negative-QTOFsplash10-004i-9100000000-b5563824f402728d2a262021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012268
KNApSAcK IDC00053958
Chemspider ID7128
KEGG Compound IDC14396
BioCyc IDCPD0-2360
BiGG IDNot Available
Wikipedia LinkCumene
METLIN IDNot Available
PubChem Compound7406
PDB IDNot Available
ChEBI ID34656
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Eaton RW, Timmis KN: Characterization of a plasmid-specified pathway for catabolism of isopropylbenzene in Pseudomonas putida RE204. J Bacteriol. 1986 Oct;168(1):123-31. [PubMed:3019995 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .