Showing Compound 2',6'-Dihydroxyacetophenone (FDB000834)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:44 UTC

Update date

2015-07-20 21:34:54 UTC

Primary ID

FDB000834

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2',6'-Dihydroxyacetophenone

Description

2',6'-Dihydroxyacetophenone 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. Based on a literature review very few articles have been published on 2',6'-Dihydroxyacetophenone.

CAS Number

699-83-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,3-Benzenediol, 2-acetyl-	biospider
1-(2,6-Dihydroxyphenyl)-ethanone	HMDB
1-(2,6-Dihydroxyphenyl)ethanone	HMDB
1-(2,6-Dihydroxyphenyl)ethanone, 9ci	HMDB
1-(2,6-Dihydroxyphenyl)ethanone, 9CI	db_source
2',6'-Dihydroxy-acetophenone	HMDB
2'6'-Dihydroxyacetophenone	ChEMBL, HMDB
2, 6-Dihydroxyacetophenone	HMDB
2,6-Dihydroxyacetophenone	MeSH
2-Acetyl-1,3-benzenediol	HMDB

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	8.84 g/L	ALOGPS
logP	1.26	ALOGPS
logP	2.22	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-3.9	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	1	ChemAxon
Refractivity	40.42 m³·mol⁻¹	ChemAxon
Polarizability	14.72 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

1-(2,6-dihydroxyphenyl)ethan-1-one

InChI Identifier

InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3

InChI Key

YPTJKHVBDCRKNF-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=C(O)C=CC=C1O

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
Acetophenone
Aryl alkyl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	pKa2 12.35 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.15%; H 5.30%; O 31.55%	DFC
Melting Point	Mp 155-156°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2',6'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrum	splash10-0f79-1900000000-2b6e748d6358fdcf057c	Spectrum
GC-MS	2',6'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrum	splash10-0f79-1900000000-2b6e748d6358fdcf057c	Spectrum
Predicted GC-MS	2',6'-Dihydroxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f79-5900000000-9a72100ff2abdd699021	Spectrum
Predicted GC-MS	2',6'-Dihydroxyacetophenone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-7390000000-1c230be671a61b10bac6	Spectrum
Predicted GC-MS	2',6'-Dihydroxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0pdi-0439000000-d097f2b9a5189bc4bb0f	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0pdi-0439000000-d097f2b9a5189bc4bb0f	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0pdi-0439000000-d097f2b9a5189bc4bb0f	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0pdi-0439000000-d097f2b9a5189bc4bb0f	2017-08-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0pbi-0900000000-339591e82b6f9e9fd3af	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0a4r-0900000000-d7933852722676de249b	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0udi-0900000000-afca75e5da74cd4bcb42	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0udi-0900000000-bbc9d0fbc313d0295c5f	2017-09-12	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0pbi-0900000000-339591e82b6f9e9fd3af	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0a4r-0900000000-d7933852722676de249b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0udi-0900000000-bbc9d0fbc313d0295c5f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-bbc9d0fbc313d0295c5f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4r-0900000000-d7933852722676de249b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0pbi-0900000000-339591e82b6f9e9fd3af	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-d0bd719bf38331475fb1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-779ce2168b7f4c84b4c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-8900000000-7a081ec595bc24a11b28	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-75e70d0a6447a92db7a9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0900000000-5e3331083120f85454e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-6900000000-ec459163541c38b65c4b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-fe0c32c36077cbdf6cbc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0900000000-8f236646508bea168933	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-c16f0fc4101d3af6c24b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-eec78dbc37968f080384	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-5900000000-22c3bd9a4f5a2991a4fe	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

62888

ChEMBL ID

CHEMBL454739

KEGG Compound ID

Not Available

Pubchem Compound ID

69687

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29660

CRC / DFC (Dictionary of Food Compounds) ID

BJQ70-Q:BJQ70-Q

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',6'-Dihydroxyacetophenone (FDB000834)

Structure for FDB000834 (2',6'-Dihydroxyacetophenone)