Showing Compound 2,4'-Dihydroxyacetophenone (FDB000831)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:43 UTC

Update date

2015-07-20 21:34:52 UTC

Primary ID

FDB000831

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,4'-Dihydroxyacetophenone

Description

2,4'-Dihydroxyacetophenone, also known as 4-hydroxyphenacyl alcohol, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2,4'-Dihydroxyacetophenone exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 2,4'-Dihydroxyacetophenone.

CAS Number

5706-85-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9ci	HMDB
2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9CI	db_source
4-Hydroxyphenacyl alcohol	ChEBI
Hydroxymethyl P-hydroxyphenyl ketone	HMDB
Hydroxymethyl p-hydroxyphenyl ketone	db_source
P-Hydroxybenzoylcarbinol	HMDB
p-Hydroxybenzoylcarbinol	db_source
P-Hydroxyphenacyl alcohol	HMDB
p-Hydroxyphenacyl alcohol	db_source

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	0.65	ALOGPS
logP	0.41	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.14 m³·mol⁻¹	ChemAxon
Polarizability	14.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H8O3

IUPAC name

2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one

InChI Identifier

InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2

InChI Key

KLAKIAVEMQMVBT-UHFFFAOYSA-N

Isomeric SMILES

OCC(=O)C1=CC=C(O)C=C1

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

Classification

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aryl alkyl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha-hydroxy ketone
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:35164 )
dihydroxyacetophenone (CHEBI:35164 )
a small molecule (CPD-242 )

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.15%; H 5.30%; O 31.55%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2,4'-Dihydroxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-0900000000-2cb74386d713a0f23a6a	Spectrum
Predicted GC-MS	2,4'-Dihydroxyacetophenone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-5920000000-e1c798e259cf216f3282	Spectrum
Predicted GC-MS	2,4'-Dihydroxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-0b49f24b5d5328cad816	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-aeb33fe3a067eca0da31	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06fs-9200000000-8d2f72862a9a4c2ec69f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-8adaa6a138897ea5ac89	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-4900000000-4edff95ebe38c18499f4	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-63b3f3fc2c25424c6e62	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-3900000000-8c9dd882d914a599eb30	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fdo-5900000000-971d4a6ec6605e3bdb27	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fead3019985d7c848de2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1900000000-c292b54a2385b72b88d2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-2900000000-0e6147821becd663c188	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9300000000-1e77001896cfd8ec6b85	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

35164

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29657

CRC / DFC (Dictionary of Food Compounds) ID

BJQ48-P:BJQ48-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,4'-Dihydroxyacetophenone (FDB000831)

Structure for FDB000831 (2,4'-Dihydroxyacetophenone)