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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:03 UTC
Update Date2019-01-11 19:38:37 UTC
HMDB IDHMDB0029686
Secondary Accession Numbers
  • HMDB29686
Metabolite Identification
Common Name4-Methoxybenzaldehyde
Description4-Methoxybenzaldehyde is found in American cranberry. 4-Methoxybenzaldehyde is found in anise oil, fennel and vanilla. 4-Methoxybenzaldehyde is a flavouring ingredient. Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin. (Wikipedia
Structure
Data?1547235517
Synonyms
ValueSource
4-Methoxy-benzaldehydeChEMBL
4-MethoxybenzaldehydeChEMBL
4-AnisaldehydeHMDB
AnisalHMDB
AnisaldehydeHMDB
Anisic aldehydeHMDB
AubepineHMDB
CrategineHMDB
FEMA 2670HMDB
ObepinHMDB
P-Anisaldehyde, 8ciHMDB
P-Anisic aldehydeHMDB
P-FormylanisoleHMDB
P-MethoxybenzaldehydeHMDB
Para-anisaldehydeHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name4-methoxybenzaldehyde
Traditional Nameanisaldehyde
CAS Registry Number123-11-5
SMILES
COC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChI KeyZRSNZINYAWTAHE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.29 mg/mL at 25 °CNot Available
LogP1.76Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.71 g/LALOGPS
logP1.64ALOGPS
logP1.53ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.11 m³·mol⁻¹ChemAxon
Polarizability14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-f3f464cd23c97578f30cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-e26ac32161d707d4b67dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9600000000-005ef37f7e37a0e55681JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-d51f38f91dea18a7ca2bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9400000000-bc00e3079ed91b21f4baJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-f3f464cd23c97578f30cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-e26ac32161d707d4b67dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9600000000-005ef37f7e37a0e55681JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-d51f38f91dea18a7ca2bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9400000000-bc00e3079ed91b21f4baJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-5900000000-7529d3b0428c09095b3bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b2d6a9d38197c0f6fa06JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-1d9300c2be9fe71e682bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kl3-9300000000-ed81538d959a9b26cd66JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ea778719cccbf199adaaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-6c4fb2d07ea57b35eb7aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-7900000000-292cb3482f5608dd969dJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-8900000000-2470c82de1eaf7d2642aJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID727
FoodDB IDFDB000872
KNApSAcK IDC00002636
Chemspider ID21105937
KEGG Compound IDC10761
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31244
PDB IDNot Available
ChEBI ID366673
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .