| Common Name |
Vanillin acetate
| Description |
Vanillin acetate is found in plises. Vanillin acetate is a flavouring material. Vanillin acetate is present in fermented soya hydrolysate (shoyu) Vanillin acetate belongs to the family of Phenylacetic Acid Derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29663 (Vanillin acetate)
| Synonyms |
| Value |
Source |
Benzaldehyde, 4-acetoxy-3-methoxyHMDB
FEMA 3108HMDB
| Chemical Formlia |
C10H10O4
| Average Molecliar Weight |
194.184
| Monoisotopic Molecliar Weight |
194.057908808
| IUPAC Name |
4-formyl-2-methoxyphenyl acetate
| Traditional Name |
4-formyl-2-methoxyphenyl acetate
| CAS Registry Number |
881-68-5
| SMILES |
COC1=C(OC(C)=O)C=CC(C=O)=C1
| InChI Identifier |
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
| InChI Key |
PZSJOBKRSVRODF-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Phenol esters
| Direct Parent |
Phenol esters
| Alternative Parents |
Methoxybenzenes
Benzoyl derivatives
Benzaldehydes
Anisoles
Aryl-aldehydes
Alkyl aryl ethers
Acetate salts
Carboxylic acid esters
Hydrocarbon derivatives
| Substituents |
Phenol ester
Methoxybenzene
Phenol ether
Benzoyl
Benzaldehyde
Anisole
Aryl-aldehyde
Alkyl aryl ether
Acetate salt
Carboxylic acid ester
Ether
Carboxylic acid derivative
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 |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point102 – 103 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.95 mg/mLALOGPS
logP1.51ALOGPS
logP1.14ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.24 m3·mol-1ChemAxon
Polarizability19.2 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0udi-4900000000-fc3c3e1357a38b795f2cView in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0udi-9700000000-5aed2175866686c2f630View in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-0udi-5900000000-dafb7d592101c808382cView in MoNA
| 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 |
FDB000839
| KNApSAcK ID |
Not Available
| Chemspider ID |
55171
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29663
| Metagene Link |
HMDB29663
| METLIN ID |
Not Available
| PubChem Compound |
61229
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Finafloxacin
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: 25678999