Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 14:36:01 UTC
Update Date2020-02-26 21:39:05 UTC
HMDB IDHMDB0013806
Secondary Accession Numbers
  • HMDB13806
Metabolite Identification
Common Name1,3-Diisopropylbenzene
DescriptionCymene, or p-cymene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. o-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. p-Cymene is the only natural isomer. [Wikipedia ]
Structure
Data?1582753145
Synonyms
ValueSource
13-Diisopropyl-benzeneHMDB
1-Isopropyl-3-methylbenzeneHMDB
1-Isopropyl-3-methylbenzene (acd/name 4.0)HMDB
1-Methyl-3-isopropylbenzeneHMDB
3-IsopropyltolueneHMDB
3-Methyl-1-isopropylbenzeneHMDB
m-IsopropyltolueneHMDB
Chemical FormulaC12H18
Average Molecular Weight162.2713
Monoisotopic Molecular Weight162.140850576
IUPAC Name1,3-bis(propan-2-yl)benzene
Traditional Name1,3-diisopropylbenzene
CAS Registry Number99-62-7
SMILES
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
InChI KeyUNEATYXSUBPPKP-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 DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-63.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.042 mg/mL at 25 °CNot Available
LogP4.50Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP4.71ALOGPS
logP4.46ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.44 m³·mol⁻¹ChemAxon
Polarizability20.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.36531661259
DarkChem[M-H]-136.00431661259
DeepCCS[M+H]+146.86430932474
DeepCCS[M-H]-145.03930932474
DeepCCS[M-2H]-178.72230932474
DeepCCS[M+Na]+152.49630932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-Diisopropylbenzene[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]1890.5Standard polar33892256
1,3-Diisopropylbenzene[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]1251.8Standard non polar33892256
1,3-Diisopropylbenzene[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]1426.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Diisopropylbenzene CI-B (Non-derivatized)splash10-03ka-0900000000-19a6d5e45b470b0c3b332017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Diisopropylbenzene CI-B (Non-derivatized)splash10-03ka-0900000000-19a6d5e45b470b0c3b332018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diisopropylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-3900000000-c3d1c7ee016ecbe7d08a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diisopropylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diisopropylbenzene 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 - 1,3-Diisopropylbenzene 10V, Positive-QTOFsplash10-03di-0900000000-8a7c03578db2c0f6c9a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Positive-QTOFsplash10-03di-0900000000-0387852277242c26168a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Positive-QTOFsplash10-02td-9800000000-24f6e19010a8499561342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-b7c0c9241e3d1ede7d3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-6b9a7c82b343f0608b292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Negative-QTOFsplash10-03di-1900000000-6aed3a2a95e6b38463272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-4f6c2e59670a6be8a2c62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-4f6c2e59670a6be8a2c62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Negative-QTOFsplash10-05ox-9700000000-ba8498441f8ebfd3392a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Positive-QTOFsplash10-0300-2900000000-25888a546998f834c1102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Positive-QTOFsplash10-00xu-6900000000-e05922627bfd4ceb383c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Positive-QTOFsplash10-052f-9700000000-07ed3487ad674c93874e2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111646
KNApSAcK IDNot Available
Chemspider ID7170
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3-Diisopropylbenzene
METLIN IDNot Available
PubChem Compound7450
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