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Receptors

Compound Summary

General Compound Information

acetoin (hydroxy-2-butanone, 2-butene-2,3-diol)

Click to view/hide 3D structure

Description

Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.

Synonyms

acetoin; 3-hydroxy-2-butanone; 513-86-0; 3-hydroxybutan-2-one; acetylmethylcarbinol;

Dimethylketol;Acetyl methyl carbinol;2-Butanone, 3-hydroxy-;2,3-Butanolone;2-Hydroxy-3-butanone;1-Hydroxyethyl methyl ketone;Methanol, acetylmethyl-;Acetoin (natural);gamma-Hydroxy-beta-oxobutane;3-hydroxyl-2-butanone;FEMA No. 2008;CCRIS 2918;HSDB 974;.gamma.-Hydroxy-.beta.-oxobutane;DL-Acetoin;NSC 7609;2-Acetoin;2-Butanol-3-one;AI3-03314;(+/-)-Acetoin;2-hydroxy-3-oxobutane;BG4D34CO2H;51555-24-9;DTXSID0024399;(+/-)-3-Hydroxybutan-2-one;NSC-7609;Acethoin;Butan-2-ol-3-one;EINECS 208-174-1;UN2621;UNII-BG4D34CO2H;1-Hydroxethyl methyl ketone;acetoine;BRN 0385636;acetylmethyl-;beta-oxobutane;2-Butanone, 3-hydroxy-, (R)-;b-oxobutane;Acetoin dimer;3-Oxo-2-butanol;MFCD00004521;ACETOIN MONOMER;DI-METHYLKETOL;Methanol, acetylmethyl;NATURAL ACETOIN;3-hydroxy-2-oxobutane;2-butanone, 3-hydroxy;3-hydroxy-butan-2-one;ACETOIN (DIMER);ACETOIN [FHFI];ACETOIN [HSDB];3-hydroxy-butane-2-one;ACETOIN [MI];ACETOIN (MONOMER);Acetoin, analytical standard;Butan-2-one, 3-hydroxy-;Acetoin, >=96%, natural;2-01-00-00870 (Beilstein Handbook Reference);BUTAN-2-0L-3-ONE;DTXCID304399;ACETOIN (DIMER) [FCC];Acetyl Methyl Carbinol, Natural;CHEMBL3561873;CHEBI:15688;ACETOIN (MONOMER) [FCC];NSC7609;Acetoin, natural, >=95%, FG;Acetoin, >=96%, FCC, FG;(S)-3-HYDROXY-2-BUTANONE;NSC89727;Tox21_302518;LMFA12000020;NSC-89727;3-hydroxy-2-butanone, hydroxybutanone;AKOS000121293;AKOS017278202;UN 2621;2-Butanone, 3-hydroxy- (8CI,9CI);Acetoin, May exist as crystalline dimer;Acetoin (may exist as crystalline dimer);NCGC00256914-01;2-Butanone, 3-hydroxy-, (.+/-.)-;CAS-513-86-0;3-Hydroxybutan-2-one (may include dimer);DB-003392;FT-0621797;FT-0695713;H0225;EN300-21639;C00466;D93492;Q223083;Q-200581;Acetyl methyl carbinol [UN2621] [Flammable liquid];2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL;F0001-1338;52217-02-4;

FlavorDB ID

4171

PUBCHEM ID

Molecular Weight

88.11 Molecular Formula

C4H8O2

Openeye Can Smiles

CC(C(=O)C)O

IUPAC Inchikey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	buttery	6.696e+0 µmol/L	jackfruit pulp	details
smell	butter-like	6.696e+0 µmol/L	cempedak	details
smell	buttery	6.696e+0 µmol/L	white alba truffle burgundy truffle	details
smell	buttery, carrot-like	6.696e+0 µmol/L	pretzel	details

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Food Additive Safety (OFAS)
ACETOIN is used for FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.

EFSA's chemical Hazards Database : OpenFoodTox
This compound is found in OpenFoodTox with the name: 3-Hydroxybutan-2-one

Reference point : Defined point on an experimental dose–response relationship for the critical effect. This term is synonymous to Point of departure (USA). Reference points include the lowest or no observed adverse effect level (LOAEL/NOAEL) or benchmark dose lower confidence limit (BDML), used to derive a reference value or Margin of Exposure in human and animal health risk assessment. In the ecological area, these include lethal dose (LD50), effect concentration (EC5/ECx), no (adverse) effect concentration/dose (NOEC/NOAEC/NOAED), no (adverse) effect level (NEL/NOAEL), hazard concentration (HC5/HCx) derived from a Species Sensitivity Distributions (SSD) for the ecosystem (EFSA Scientific Committee,2018). Citation: DOI 10.5281/zenodo.4740174

Reference point information of this compound is not available!

Reference Value

Reference Value : The estimated maximum dose (on a body mass basis) or the concentration of an agent to which an individual may be exposed over a specified period without appreciable risk. Reference values are established by applying an uncertainty factor to the reference point. Examples of reference values in human health include acceptable daily intake (ADI) for food and feed additives, and pesticides, tolerable upper intake levels (UL) for vitamins and minerals, and tolerable daily intake (TDI) for contaminants and food contact materials. For acute effects and operators, the acute reference dose (ARfD) and the acceptable operator exposure level (AOEL). In animal health and the ecological area, these include safe feed concentrations and the Predicted no effect concentration (PNEC) respectively (EFSA Scientific Committee, 2018). Citation: DOI 10.5281/zenodo.4740174

OUTPUT ID	ASSESSMENT	QUALIFIER	VALUE	UNIT	POPULATION
2887	MSI/FC	=	0.5	mg/day	Cats as pet
2887	MSI/FC	=	1.8	mg/day	Chicken for egg production
2887	MSI/FC	=	1.8	mg/day	Chicken for meat production
2887	MSI/FC	=	1.8	mg/day	Salmons
2887	MSI/FC	=	10.8	mg/day	Turkeys for meat production
2887	MSI/FC	=	13.5	mg/day	Dogs as pet
2887	MSI/FC	=	18	mg/day	Pigs for meat production - less than 1 year old
2887	MSI/FC	=	90	mg/day	Cattle for meat production - less than 1 year old
2887	MSI/FC	=	90	mg/day	Pigs for meat production
2887	MSI/FC	=	180	mg/day	Pigs for reproduction
2887	MSI/FC	=	360	mg/day	Cattle for meat production
2887	MSI/FC	=	585	mg/day	Cattle for milk production

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA FEEDAP	2016	2887	Not determined

EFSA Outputs

Output ID	Title	DOI	Published
2887	Safety and efficacy of secondary aliphatic saturated or unsaturated alcohols, ketones, ketals and esters with a second secondary or tertiary oxygenated functional group belonging to chemical group 10 when used as flavourings for all animal species	doi:10.2903/j.efsa.2016.4618	18Nov2016

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
OR1G1	details	Activated
OR52D1	details	Activated

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive
Experimental LCMS	view	LCMS_Positive	positive
Experimental LCMS	view	LCMS_Negative	negative

Content

Compound Summary

acetoin (hydroxy-2-butanone, 2-butene-2,3-diol)

Description

Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.

Synonyms

acetoin; 3-hydroxy-2-butanone; 513-86-0; 3-hydroxybutan-2-one; acetylmethylcarbinol;

FlavorDB ID

4171

PUBCHEM ID

179

Molecular Weight

88.11

Molecular Formula

C4H8O2

Openeye Can Smiles

CC(C(=O)C)O

IUPAC Inchikey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Content

Compound Summary

acetoin (hydroxy-2-butanone, 2-butene-2,3-diol)

Description

Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.

Synonyms

acetoin; 3-hydroxy-2-butanone; 513-86-0; 3-hydroxybutan-2-one; acetylmethylcarbinol;

FlavorDB ID

4171

PUBCHEM ID

179

Molecular Weight

88.11

Molecular Formula

C4H8O2

Openeye Can Smiles

CC(C(=O)C)O

IUPAC Inchikey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

Reference Details

Reference Details

Reference Details

OpenFoodTox: component 3-Hydroxybutan-2-one

Reference Details

Reference Details

GC-MS Spectrum

GC-MS Spectrum

GC-MS Spectrum