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Compound Summary

General Compound Information

3-methylbutanal

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Description

3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.

Synonyms

3-Methylbutanal; ISOVALERALDEHYDE; 590-86-3; 3-Methylbutyraldehyde; Isovaleral;

Isopentaldehyde;Isoamylaldehyde;Butanal, 3-methyl-;Isovalerylaldehyde;Isopentanal;Isovaleric aldehyde;beta-Methylbutanal;Isoamyl aldehyde;2-Methylbutanal-4;3-Methyl-1-butanal;1-Butanal, 3-methyl-;Butyraldehyde, 3-methyl-;iso-C4H9CHO;Iso-Valeraldehyde;Butanal, methyl-;3-Methyl-Butanal;3-Methylbutan-1-al;3-Methyl butyraldehyde;3-methyl-Butyraldehyde;FEMA No. 2692;NSC 404119;3-methyl butanal;.beta.-Methylbutanal;CHEMBL18360;DTXSID1021619;CHEBI:16638;69931RWI96;NSC-404119;3-Methylbutylaldehyde;beta-Methylbutyraldehyde;CCRIS 2945;HSDB 628;3-Methylbutyraldehyde (natural);Aldehyde isovalerianique [French];Aldehyde isovalerianique;EINECS 209-691-5;BRN 0773692;b-Methylbutanal;Methyl butanal;AI3-16106;isovaler aldehyde;UNII-69931RWI96;MFCD00007014;Isovaleraldehyde, 97%;ISOVALERIC-ALDEHYDE;ISOPENTANAL [INCI];EC 209-691-5;ISOVALERALDEHYDE [MI];26140-47-6;4-01-00-03291 (Beilstein Handbook Reference);ISOVALERALDEHYDE [HSDB];DTXCID201619;WLN: VH1Y1&1;3-METHYL BUTANAL [FCC];Isovaleraldehyde, >=97%, FG;ZINC896832;STR03918;Isovaleraldehyde, analytical standard;Tox21_200891;3-METHYLBUTYRALDEHYDE [FHFI];BBL027631;BDBM50028832;NSC404119;STL146355;AKOS000118930;Isovaleraldehyde, natural, >=95%, FG;NCGC00248867-01;NCGC00258445-01;CAS-590-86-3;FT-0627530;I0192;EN300-18032;C07329;Q409554;J-512894;F2190-0631;

FlavorDB ID

281 PUBCHEM ID

Molecular Weight

86.13 Molecular Formula

C5H10O

Openeye Can Smiles

CC(C)CC=O

IUPAC Inchikey

YGHRJJRRZDOVPD-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	malty	5.000e-1 µmol/L		details
smell	malty	2.322e-5 µmol/L	coffee	details
smell	malty	3.483e-5 µmol/L	rye bread	details
smell		2.322e-7 µmol/L		details
smell		1.161e-3 µmol/L		details
smell	malty	4.644e-3 µmol/L	spinach	details
smell	malty	5.805e-3 µmol/L		details
smell	malty	1.393e-2 µmol/L		details
smell	malty	5.805e-3 µmol/L		details
smell	sweet, malty	4.644e-3 µmol/L	chicken egg omlette	details
smell	malty	5.805e-3 µmol/L	licorice	details
smell		5.805e-3 µmol/L	blanched prawn fried prawn	details
smell	malty	5.805e-3 µmol/L	jackfruit pulp	details
smell	malty	2.500e+1 µg/kg	pretzel	details
smell	malty	5.805e-3 µmol/L	cempedak	details
smell	malty	5.805e-3 µmol/L	barley tea	details
smell	malty	5.805e-3 µmol/L	green tea	details
smell	rancid, sweaty socks		water	details
smell	rancid, sweaty socks	1.743e-3 µmol/L	water	details

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

Food Additive Safety (OFAS)
3-METHYLBUTYRALDEHYDE 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-Methylbutanal

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
615	MSI/FC	=	8	mg/kg	Chicken for egg production
615	MSI/FC	=	8	mg/kg	Chicken for meat production
615	MSI/FC	=	10	mg/kg	Pigs - less than 1 year old
615	MSI/FC	=	15	mg/kg	Turkeys for meat production
615	MSI/FC	=	16	mg/kg	Cattle for milk production
615	MSI/FC	=	17	mg/kg	Pigs for meat production
615	MSI/FC	=	17	mg/kg	Pigs for reproduction
615	MSI/FC	=	25	mg/kg	Cats as pet
615	MSI/FC	=	25	mg/kg	Cattle for meat production
615	MSI/FC	=	25	mg/kg	Cattle for meat production - less than 1 year old
615	MSI/FC	=	25	mg/kg	Salmons
615	MSI/FC	=	30	mg/kg	Dogs as pet
615	critical study not identified		0		Consumers
615	critical study not identified		0		Workers

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA FEEDAP	2012	615	No data

EFSA Outputs

Output ID	Title	DOI	Published
615	Scientific Opinion on the safety and efficacy of branched-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing branched-chain alcohols and acetals containing branched-chain aldehydes (chemical group 2) when used as flavourings for all animal species	doi:10.2903/j.efsa.2012.2927	26Oct2012

Receptors

Receptor information of this compound is not available!

Consensus Spectra

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

Content

Compound Summary

3-methylbutanal

Description

3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.

Synonyms

3-Methylbutanal; ISOVALERALDEHYDE; 590-86-3; 3-Methylbutyraldehyde; Isovaleral;

FlavorDB ID

281

PUBCHEM ID

11552

Molecular Weight

86.13

Molecular Formula

C5H10O

Openeye Can Smiles

CC(C)CC=O

IUPAC Inchikey

YGHRJJRRZDOVPD-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

3-methylbutanal

Description

3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.

Synonyms

3-Methylbutanal; ISOVALERALDEHYDE; 590-86-3; 3-Methylbutyraldehyde; Isovaleral;

FlavorDB ID

281

PUBCHEM ID

11552

Molecular Weight

86.13

Molecular Formula

C5H10O

Openeye Can Smiles

CC(C)CC=O

IUPAC Inchikey

YGHRJJRRZDOVPD-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

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Reference Details

OpenFoodTox: component 3-Methylbutanal

GC-MS Spectrum

GC-MS Spectrum