| Common Name |
2,4-Dihydroxyacetophenone
| Description |
Potential component of FEMA 3662. 2,4-Dihydroxyacetophenone is a flavouring ingredient2,4-Dihydroxyacetophenone belongs to the family of Acetophenones. These are organic compounds containing the acetophenone structure.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29659 (2',4'-Dihydroxyacetophenone)
| Synonyms |
| Value |
Source |
2,4-DihydroxyacetophenoneChEBI
4-AcetylresorcinolChEBI
ResacetophenoneChEBI
1-(2,4-Dihydroxyphenyl)-ethanoneHMDB
1-(2,4-Dihydroxyphenyl)ethanone, 9ciHMDB
2',4'-Dihydroxy-acetophenoneHMDB
4-Acetyl-1,3-benzenediolHMDB
4-Acetyl-resorcinolHMDB
ResoacetophenoneHMDB
| Chemical Formlia |
C8H8O3
| Average Molecliar Weight |
152.1473
| Monoisotopic Molecliar Weight |
152.047344122
| IUPAC Name |
1-(2,4-dihydroxyphenyl)ethan-1-one
| Traditional Name |
2,4-dihydroxyacetophenone
| CAS Registry Number |
89-84-9
| SMILES |
CC(=O)C1=C(O)C=C(O)C=C1
| InChI Identifier |
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
| InChI Key |
SULYEHHGGXARJS-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 |
Resorcinols
Benzoyl derivatives
Aryl alkyl ketones
Vinylogous acids
Hydrocarbon derivatives
| Substituents |
Acetophenone
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
Phenol
Vinylogous acid
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
dihydroxyacetophenone (CHEBI:18414 )
| 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 Point147 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility7.82 mg/mLALOGPS
logP1.21ALOGPS
logP1.57ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.42 m3·mol-1ChemAxon
Polarizability14.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-TOF , negativesplash10-0udi-0900000000-dadfd2be7812ccb127e5View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-TOF , negativesplash10-0udi-0900000000-4bd37b3dfc68805fa01fView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-TOF , negativesplash10-0udi-0900000000-4bd37b3dfc68805fa01fView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-TOF , negativesplash10-0a4i-0900000000-637e6febb080916d6386View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-TOF , negativesplash10-0a4i-0900000000-637e6febb080916d6386View 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 |
1059
| FoodDB ID |
FDB000833
| KNApSAcK ID |
C00033340
| Chemspider ID |
6724
| KEGG Compound ID |
C03663
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29659
| Metagene Link |
HMDB29659
| METLIN ID |
Not Available
| PubChem Compound |
6990
| PDB ID |
Not Available
| ChEBI ID |
18414
Product: PD1-PDL1 inhibitor 1
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: 2322828