| Common Name |
4-Ethoxy-3-methoxybenzaldehyde
| Description |
4-Ethoxy-3-methoxybenzaldehyde is isolated from storax. 4-Ethoxy-3-methoxybenzaldehyde is a flavouring. 4-Ethoxy-3-methoxybenzaldehyde is a stabiliser4-Ethoxy-3-methoxybenzaldehyde belongs to the family of Benzaldehydes. These are organic compounds containing a benzene ring with a formyl substituent.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29685 (4-Ethoxy-3-methoxybenzaldehyde)
| Synonyms |
| Value |
Source |
4-Ethoxy-3-anisaldehydeHMDB
4-Ethoxy-3-methoxy-benzaldehydeHMDB
4-Ethoxy-m-anisaldehydeHMDB
Ethylvanillin?HMDB
| Chemical Formlia |
C10H12O3
| Average Molecliar Weight |
180.2005
| Monoisotopic Molecliar Weight |
180.07864425
| IUPAC Name |
4-ethoxy-3-methoxybenzaldehyde
| Traditional Name |
ethyl-vanillin
| CAS Registry Number |
120-25-2
| SMILES |
CCOC1=CC=C(C=O)C=C1OC
| 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 Key |
BERFDQAMXIBOHM-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 |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point64 – 65 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.16 mg/mL at 25 °CNot Available
LogP1.63Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.67 mg/mLALOGPS
logP2.18ALOGPS
logP1.73ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.32 m3·mol-1ChemAxon
Polarizability19.01 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
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| 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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000871
| KNApSAcK ID |
Not Available
| Chemspider ID |
60464
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29685
| Metagene Link |
HMDB29685
| METLIN ID |
Not Available
| PubChem Compound |
67116
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Trovirdine
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: 21106859