| Common Name |
2,3-Dihydroxyacetophenone
| Description |
Potential component of FEMA 3662. 2,3-Dihydroxyacetophenone is a flavouring ingredient2,3-Dihydroxyacetophenone belongs to the family of Acetophenones. These are organic compounds containing the acetophenone structure.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29658 (2',3'-Dihydroxyacetophenone)
| Synonyms |
| Value |
Source |
1-(2,3-Dihydroxyphenyl)ethanone, 9ciHMDB
3-AcetylcatecholHMDB
| Chemical Formlia |
C8H8O3
| Average Molecliar Weight |
152.1473
| Monoisotopic Molecliar Weight |
152.047344122
| IUPAC Name |
1-(2,3-dihydroxyphenyl)ethan-1-one
| Traditional Name |
1-(2,3-dihydroxyphenyl)ethanone
| CAS Registry Number |
13494-10-5
| SMILES |
CC(=O)C1=C(O)C(O)=CC=C1
| InChI Identifier |
InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3
| InChI Key |
HEJLFBLJYFSKCE-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Acetophenones
| Direct Parent |
Acetophenones
| Alternative Parents |
Catechols
Benzoyl derivatives
Aryl alkyl ketones
Vinylogous acids
Hydrocarbon derivatives
| Substituents |
Acetophenone
Aryl alkyl ketone
Aryl ketone
1,2-diphenol
Benzoyl
Phenol
Vinylogous acid
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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 |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point97 – 98 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility6.07 mg/mLALOGPS
logP1.27ALOGPS
logP1.57ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.11ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.42 m3·mol-1ChemAxon
Polarizability14.81 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 |
FDB000832
| KNApSAcK ID |
Not Available
| Chemspider ID |
4934487
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29658
| Metagene Link |
HMDB29658
| METLIN ID |
Not Available
| PubChem Compound |
6429110
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: PF-CBP1 (hydrochloride)
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: 9605574