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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:30:55 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037272
Secondary Accession Numbers
  • HMDB37272
Metabolite Identification
Common 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.
Structure
Data?1677000345
Synonyms
ValueSource
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
Chemical FormulaC12H18O
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
IUPAC Name2-ethoxy-1-methyl-4-(propan-2-yl)benzene
Traditional Name2-ethoxy-4-isopropyl-1-methylbenzene
CAS Registry Number4732-13-2
SMILES
CCOC1=C(C)C=CC(=C1)C(C)C
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.499 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.21531661259
DarkChem[M-H]-140.3131661259
DeepCCS[M+H]+147.26630932474
DeepCCS[M-H]-144.90830932474
DeepCCS[M-2H]-179.65830932474
DeepCCS[M+Na]+154.52730932474
AllCCS[M+H]+136.832859911
AllCCS[M+H-H2O]+132.532859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-145.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethoxy-1-methyl-4-(1-methylethyl)benzeneCCOC1=C(C)C=CC(=C1)C(C)C1521.1Standard polar33892256
2-Ethoxy-1-methyl-4-(1-methylethyl)benzeneCCOC1=C(C)C=CC(=C1)C(C)C1276.9Standard non polar33892256
2-Ethoxy-1-methyl-4-(1-methylethyl)benzeneCCOC1=C(C)C=CC(=C1)C(C)C1294.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w4r-1900000000-10ecc8dc7b5161ab44b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxy-1-methyl-4-(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 - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Positive-QTOFsplash10-004i-0900000000-335cb5dc868e911156172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Positive-QTOFsplash10-004i-1900000000-907625b0eeda573fcbc32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Positive-QTOFsplash10-0kur-5900000000-6f3ed9c87ea0230167e42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Negative-QTOFsplash10-004i-0900000000-5b7a1667ce1aeaec9fa22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Negative-QTOFsplash10-004j-0900000000-b7890381b4f4617082a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Negative-QTOFsplash10-000t-1900000000-ab2a7da730ee66a90cae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Positive-QTOFsplash10-004i-1900000000-c177230bf5e5d028b2c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Positive-QTOFsplash10-052f-5900000000-580406fdd445425d4f8d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Positive-QTOFsplash10-0036-9700000000-a94cbb339675d845be012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Negative-QTOFsplash10-004i-0900000000-1c420c1b8167732abdd02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Negative-QTOFsplash10-003s-0900000000-568b25e58b496095c8b32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Negative-QTOFsplash10-001j-0900000000-fac3815782ad5036cf472021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016290
KNApSAcK IDNot Available
Chemspider ID459543
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527268
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1014641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.