Record Information
Version1.0
Creation date2010-04-08 22:07:29 UTC
Update date2020-02-24 19:10:47 UTC
Primary IDFDB007192
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methoxybenzaldehyde
DescriptionAnisaldehyde, 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.
CAS Number591-31-1
Structure
Thumb
Synonyms
SynonymSource
3-AnisaldehydeChEBI
m-AnisaldehydeChEBI
m-MethoxybenzaldehydeChEBI
Meta-anisaldehydeChEBI
Meta-methoxybenzaldehydeChEBI
MetamethoxybenzaldehydeChEBI
3-Methoxy-benzaldehydeChEMBL, HMDB
m-Anisaldehyde, 8ciHMDB
m-Anisic aldehydeHMDB
Benzaldehyde, 3-methoxy-biospider
m-Anisaldehyde, 8CIbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.98 g/LALOGPS
logP1.62ALOGPS
logP1.53ChemAxon
logS-1.8ALOGPS
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
Polarizability13.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O2
IUPAC name3-methoxybenzaldehyde
InChI IdentifierInChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChI KeyWMPDAIZRQDCGFH-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(C=O)=CC=C1
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
Classification
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 70.58%; H 5.92%; O 23.50%CCD
Melting PointNot Available
Boiling PointBp 30 125 ° Bp 3 88 - 90 °CCD
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKap Ka14.61 ( 25° , hydrate, 1% EtOH)CCD
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 20 41.12CCD
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-000i-2900000000-9f5cfeb0078b71478646Spectrum
GC-MS3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-000i-9800000000-8c6402d697d352358d8eSpectrum
GC-MS3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-000i-2900000000-9f5cfeb0078b71478646Spectrum
GC-MS3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-000i-9800000000-8c6402d697d352358d8eSpectrum
Predicted GC-MS3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059i-5900000000-388ad11af54a4491c500Spectrum
Predicted GC-MS3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-62f002eae16fe3df5e682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-84f3e0d87c95fb96d2602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9200000000-d5c4904d1894da0930bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e5a9b53dddddfa07386d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-c0f50ae930e7b48314972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-9200000000-043b79d2a69ed59454032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-85183aae6dd12de03af02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-da4dcfe23b1bc889a5552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdl-9100000000-be987e71c16b016a2eaa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-039acf4403c9b4099eec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-7900000000-494739f0db1b13dbd4fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-2e59809a26658357f2f62021-09-22View Spectrum
NMRNot Available
ChemSpider ID21106184
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11569
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31459
CRC / DFC (Dictionary of Food Compounds) IDFCR54-O:FCR54-O
EAFUS IDNot Available
Dr. Duke ID3-METHOXYBENZALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1039091
SuperScent IDNot Available
Wikipedia IDAnisaldehyde
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
anisic
  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).