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Showing Compound 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene (FDB016290)

Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2015-07-20 23:28:13 UTC
Primary IDFDB016290
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxy-1-methyl-4-(1-methylethyl)benzene
Description2-Ethoxy-1-methyl-4-(1-methylethyl)benzene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene.
CAS Number4732-13-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, 9ciHMDB
2-Ethoxy-4-isopropyl-1-methylbenzeneHMDB
5-[(1-Thioxoethyl)amino]-2-pyridinecarboxylic acidHMDB
Carvacryl ethyl etherHMDB
FEMA 2246HMDB
Pyridine deriv. 28HMDB
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, 9CIdb_source
2-Pyridinecarboxylic acid, 5-[(1-thioxoethyl)amino]-biospider
pyridine deriv. 28biospider
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.68ALOGPS
logP3.93ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.5 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O
IUPAC name2-ethoxy-1-methyl-4-(propan-2-yl)benzene
InChI IdentifierInChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3
InChI KeyDOTAGKFIHPPPTK-UHFFFAOYSA-N
Isomeric SMILESCCOC1=C(C)C=CC(=C1)C(C)C
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
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
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.85%; H 10.18%; O 8.97%DFC
Melting PointNot Available
Boiling PointBp 235°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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0w4r-1900000000-10ecc8dc7b5161ab44b7Spectrum
Predicted GC-MS2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-335cb5dc868e911156172016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-907625b0eeda573fcbc32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kur-5900000000-6f3ed9c87ea0230167e42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-5b7a1667ce1aeaec9fa22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0900000000-b7890381b4f4617082a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-1900000000-ab2a7da730ee66a90cae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-c177230bf5e5d028b2c52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-5900000000-580406fdd445425d4f8d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0036-9700000000-a94cbb339675d845be012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-1c420c1b8167732abdd02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-0900000000-568b25e58b496095c8b32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-0900000000-fac3815782ad5036cf472021-09-25View Spectrum
NMRNot Available
ChemSpider ID459543
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID527268
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37272
CRC / DFC (Dictionary of Food Compounds) IDJRM60-H:KQD42-O
EAFUS ID546
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1014641
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
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
carrot
  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 ReferenceNot Available