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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:06 UTC
Update Date2019-07-23 07:17:14 UTC
HMDB IDHMDB0061814
Secondary Accession Numbers
  • HMDB61814
Metabolite Identification
Common Name1-(1-methylethenyl)-3-(1-methylethyl)-benzene
Description1-(1-methylethenyl)-3-(1-methylethyl)-benzene belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. 1-(1-methylethenyl)-3-(1-methylethyl)-benzene is possibly neutral.
Structure
Data?1563866234
SynonymsNot Available
Chemical FormulaC12H16
Average Molecular Weight160.2554
Monoisotopic Molecular Weight160.125200512
IUPAC Name1-(prop-1-en-2-yl)-3-(propan-2-yl)benzene
Traditional Name1-isopropyl-3-(prop-1-en-2-yl)benzene
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=CC(=C1)C(C)=C
InChI Identifier
InChI=1S/C12H16/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8,10H,1H2,2-4H3
InChI KeyBDXXZCIRCYKRBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Phenylpropane
  • Cumene
  • Styrene
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Water Solubility0.016 g/LALOGPS
logP4.76ALOGPS
logP4.25ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.22 m³·mol⁻¹ChemAxon
Polarizability20.08 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]+136.67531661259
DarkChem[M-H]-134.7831661259
DeepCCS[M+H]+140.29230932474
DeepCCS[M-H]-137.69530932474
DeepCCS[M-2H]-173.69230932474
DeepCCS[M+Na]+149.23130932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-138.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(1-methylethenyl)-3-(1-methylethyl)-benzeneCC(C)C1=CC=CC(=C1)C(C)=C1467.8Standard polar33892256
1-(1-methylethenyl)-3-(1-methylethyl)-benzeneCC(C)C1=CC=CC(=C1)C(C)=C1186.7Standard non polar33892256
1-(1-methylethenyl)-3-(1-methylethyl)-benzeneCC(C)C1=CC=CC(=C1)C(C)=C1215.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0292-3900000000-b90332a35933b4ffd2f82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 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-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Positive-QTOFsplash10-03di-0900000000-155265d2f5ae6bffe86f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Positive-QTOFsplash10-03di-0900000000-0a0633f5e37e3d53cde62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Positive-QTOFsplash10-02ta-9700000000-2aae827d265343a3a22c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Negative-QTOFsplash10-0a4i-0900000000-ae3a6a8ded9cd4eb45422017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Negative-QTOFsplash10-0a4i-0900000000-921e90b3f97b324c0bc52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Negative-QTOFsplash10-0a4i-0900000000-51fc2cd4a9057acb00272017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Negative-QTOFsplash10-0a4i-0900000000-75ce28b41cba49d45f992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Negative-QTOFsplash10-0a4i-0900000000-75ce28b41cba49d45f992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Negative-QTOFsplash10-014l-9600000000-7f0ef91bd4bb9f9781022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 10V, Positive-QTOFsplash10-03xr-0900000000-3ed9bfdeba81502bf8de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 20V, Positive-QTOFsplash10-014i-2900000000-ad7b98de342cb439bcbd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-methylethenyl)-3-(1-methylethyl)-benzene 40V, Positive-QTOFsplash10-056r-8900000000-348fd71fe01d25c9bc292021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136907
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 References
  1. Strobel G, Booth E, Schaible G, Mends MT, Sears J, Geary B: The Paleobiosphere: a novel device for the in vivo testing of hydrocarbon producing-utilizing microorganisms. Biotechnol Lett. 2013 Apr;35(4):539-52. doi: 10.1007/s10529-012-1123-0. Epub 2012 Dec 18. [PubMed:23247570 ]
  2. Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methylethyl)-3- or 4-(1-methylethenyl) benzene.' U.S. Patent US4604439, issued November, 1946. [Link]
  3. Robert A. Smith, Dane K. Parker, Howard A. Colvin, Arthur H. Weinstein, Dennis B. Patterson, 'Preparation of polymers containing pendant isocyanate groups and derivatives thereof by emulsion copolymerization.' U.S. Patent US4694057, issued January, 1985. [Link]
  4. Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methylethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US4714772, issued May, 1963. [Link]
  5. Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methlethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US4853478, issued December, 1987. [Link]
  6. Anthony J. O'Lenick, Jr., Jeff K. Parkinson, 'Silicone polymers.' U.S. Patent US5120812, issued April, 1991. [Link]
  7. Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methlethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US5191083, issued December, 1984. [Link]
  8. Mitsuteru Mutsuda, Kenji Nakama, 'Polyacetal resin composition.' U.S. Patent US5767205, issued October, 1989. [Link]