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Showing Compound 4-Isopropyl-2-methoxy-1-methylbenzene (FDB013868)

Record Information
Version1.0
Creation date2010-04-08 22:10:57 UTC
Update date2019-11-26 03:09:11 UTC
Primary IDFDB013868
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Isopropyl-2-methoxy-1-methylbenzene
Description4-isopropyl-2-methoxy-1-methylbenzene, also known as O-methylcarvacrol, is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 4-isopropyl-2-methoxy-1-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-isopropyl-2-methoxy-1-methylbenzene is a herbal, leafy, and spicy tasting compound and can be found in a number of food items such as common oregano, pepper (spice), winter savory, and summer savory, which makes 4-isopropyl-2-methoxy-1-methylbenzene a potential biomarker for the consumption of these food products.
CAS Number6379-73-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
O-MethylcarvacrolChEMBL
2-Methoxy-4-(1-methylethyl)toluenebiospider
4-Isopropyl-2-methoxy-1-methylbenzenedb_source
5-Isopropyl-2-methylanisoledb_source
Anisole, 5-isopropyl-2-methyl-biospider
Benzene, 2-methoxy-1-methyl-4-(1-methylethyl)-biospider
Carvacrol me etherbiospider
Carvacrol methylbiospider
Carvacrol methyl etherbiospider
Carvacryl methyl etherbiospider
Carvacryl methyl oxidebiospider
Ether, carvacryl methylbiospider
Methyl carvacrolbiospider
Methyl carvacryl etherbiospider
Methyl-ether carvacrolbiospider
O-methylcarvacrolbiospider
p-Cymene-2-ol methyl etherbiospider
p-Cymene, 2-methoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.034 g/LALOGPS
logP4.1ALOGPS
logP3.57ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.75 m³·mol⁻¹ChemAxon
Polarizability19.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16O
IUPAC name2-methoxy-1-methyl-4-(propan-2-yl)benzene
InChI IdentifierInChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3
InChI KeyYVLHTQPPMZOCOW-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(=CC=C1C)C(C)C
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Phenylpropane
  • Cumene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.44%; H 9.82%; O 9.74%DFC
Melting PointNot Available
Boiling PointBp15 94°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-8830ce71e6b0d231ffeb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-03320df80f326a8a8fe02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0le9-8900000000-695ab4b52a9ab92989d42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-c3a36fbc94eb18911c372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-1a3e812064264f04aa942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l2-3900000000-b62784b5c5c18ff28d062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-2900000000-439021fa5908647c031b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-6900000000-456ed09b76e5b8d494b42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-88d1f9c5d2ecb61de75b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-defd12a7f890bc9459182021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-cd1bd60e975cacab15e82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-9bbdd04ce3eeba329b0b2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID80790
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJRM60-H:JJG26-T
EAFUS IDNot Available
Dr. Duke IDMETHYL-CARVACROL|CARVACROL-METHYL-ETHER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1378291
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).