| Common Name |
4-Methoxybenzaldehyde
| Description |
4-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) 4-Methoxybenzaldehyde belongs to the family of Benzaldehydes. These are organic compounds containing a benzene ring with a formyl substituent.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29686 (4-Methoxybenzaldehyde)
| Synonyms |
| Value |
Source |
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 Formlia |
C8H8O2
| Average Molecliar Weight |
136.1479
| Monoisotopic Molecliar Weight |
136.0524295
| IUPAC Name |
4-methoxybenzaldehyde
| Traditional Name |
anisaldehyde
| CAS Registry Number |
123-11-5
| 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 Key |
ZRSNZINYAWTAHE-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This 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 formlia (C6H5CO-).
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Benzoyl derivatives
| Direct Parent |
Benzoyl derivatives
| Alternative Parents |
Methoxybenzenes
Benzaldehydes
Anisoles
Aryl-aldehydes
Alkyl aryl ethers
Hydrocarbon derivatives
| Substituents |
Methoxybenzene
Phenol ether
Benzoyl
Benzaldehyde
Anisole
Aryl-aldehyde
Alkyl aryl ether
Ether
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Detected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point0 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.29 mg/mL at 25 °CNot Available
LogP1.76Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.71 mg/mLALOGPS
logP1.64ALOGPS
logP1.53ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.11 m3·mol-1ChemAxon
Polarizability14 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| MS |
Mass Spectrum (Electron Ionization)splash10-000i-8900000000-2470c82de1eaf7d2642aView in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Saliva
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
SalivaDetected but not Quantified Adlit (>18 years old)BothNormal
20809147
details
|
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
727
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000872
| KNApSAcK ID |
C00002636
| Chemspider ID |
21105937
| KEGG Compound ID |
C10761
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Anisaldehyde
| NuGOwiki Link |
HMDB29686
| Metagene Link |
HMDB29686
| METLIN ID |
Not Available
| PubChem Compound |
31244
| PDB ID |
Not Available
| ChEBI ID |
366673
Product: Flumatinib
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 21508927