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Record Information
Version3.6
Creation Date2012-05-18 14:36:01 UTC
Update Date2016-02-11 01:27:21 UTC
HMDB IDHMDB13806
Secondary Accession NumbersNone
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
Thumb
Synonyms
ValueSource
13-Diisopropyl-benzeneChEMBL
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
CC(C)C1=CC(=CC=C1)C(C)C
InChI Identifier
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
InChI KeyInChIKey=UNEATYXSUBPPKP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Membrane (predicted from logP)
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-63.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0425 mg/mL at 25 °CNot Available
LogP4.50Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0023 mg/mLALOGPS
logP4.71ALOGPS
logP4.46ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.44 m3·mol-1ChemAxon
Polarizability20.7 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13806
Metagene LinkHMDB13806
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available