Showing Compound Card for 4-Ethoxy-3-anisaldehyde (CDB000536)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferences Show 2 proteinsXML
Record Information
Version1.0
Created at2020-03-19 00:42:24 UTC
Updated at2020-11-18 16:35:15 UTC
CannabisDB IDCDB000536
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Ethoxy-3-anisaldehyde
Description4-Ethoxy-3-Anisaldehyde or 4-Ethoxy-3-methoxybenzaldehyde belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-Ethoxy-3-methoxybenzaldehyde is isolated from storax. 4-Ethoxy-3-anisaldehyde is a sweet, floral, and vanilla tasting compound. 4-Ethoxy-3-anisaldehyde has been detected as a volatile component in Marijuana samples obtained in police seizures (PMID:26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Ethoxy-3-anisaldehydeHMDB
4-Ethoxy-3-methoxy-benzaldehydeHMDB
4-Ethoxy-m-anisaldehydeHMDB
Ethylvanillin?HMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2
Monoisotopic Molecular Weight180.0786
IUPAC Name4-ethoxy-3-methoxybenzaldehyde
Traditional Nameethyl-vanillin
CAS Registry Number120-25-2
SMILES
CCOC1=C(OC)C=C(C=O)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
InChI KeyBERFDQAMXIBOHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point64 - 65 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.16 mg/mL at 25 °CNot Available
logP1.63Not Available
Predicted Properties
PropertyValueSource
logP2.18ALOGPS
logP1.73ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.32 m³·mol⁻¹ChemAxon
Polarizability19.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Ethoxy-3-anisaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-0900000000-ab10a8073d1960169968Spectrum
Predicted GC-MS4-Ethoxy-3-anisaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Ethoxy-3-anisaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-c7e3add2c9c5680438a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-5a68ed682ab5593909ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-5900000000-be4aa395da71a2512abe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-fd265b21a250320b550b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-1900000000-49b026dee8dfccd070d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-7900000000-f547a42c08cebefe60642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8b4036e4a37fbd1b3a5f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qi-0900000000-4cec081e27ba9be583c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-9700000000-314742ec3548c602ea972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-09c8a2bc5613be8fd1792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-200dcf7817bca03bc58b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00y1-9700000000-e35f99e61fc6198ca2b32021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029685
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000871
KNApSAcK IDNot Available
Chemspider ID60464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67116
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]