3-methyl crotonic acid
3-methylcrotonic acid
 
Notes:
Flavouring ingredient Senecioic acid appears in the urine of patients with 3-Methylcrotonic aciduria, which is a disorder characterised by urine that contains increased amounts of 3-methylcrotonic acid (Senecioic acid). It is caused by defects in a biotin-dependent reaction that forms 3-methylglutaconic acid. (Wikipedia)
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    • CTC Organics
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      Your source for rare aroma chemicals for the flavor and fragrance industy.
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      Product(s):
      W1371 3-methylcrotonic acid
       
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      Product(s):
      13-36200 3-METHYL CROTONIC ACID, Kosher
       
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      Product(s):
      M0543 3-Methylcrotonic Acid >98.0%(GC)(T)
       
Synonyms   Articles   Notes   Search
3-methylbut-2-enoic acid (Click)
CAS Number: 541-47-9Picture of molecule
ECHA EINECS - REACH Pre-Reg: 208-782-7
FDA UNII: EKV8I38F9I
Nikkaji Web: J13.743J
Beilstein Number: 1720305
MDL: MFCD00004366
CoE Number: 10138
XlogP3-AA: 1.20 (est)
Molecular Weight: 100.11716000
Formula: C5 H8 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1204  3-methylcrotonic acid
Flavis Number: 08.070 (Old)
DG SANTE Food Flavourings: 08.070  3-methylcrotonic acid
FEMA Number: 3187  3-methylcrotonic acid
FDA Mainterm: 3-METHYLCROTONIC ACID
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Physical Properties:
Appearance: white to tan crystals (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 66.00 to  70.00 °C. @ 760.00 mm Hg
Boiling Point: 195.00 to  197.00 °C. @ 760.00 mm Hg
Boiling Point: 114.00 °C. @ 40.00 mm Hg
Vapor Pressure: 0.200000 mm/Hg @ 25.00 °C. (est)
Flash Point: > 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 1.350 (est)
Soluble in:
 alcohol
 water
 water, 1.845e+004 mg/L @ 25 °C (est)
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Organoleptic Properties:
Odor Type: phenolic
Odor Strength: medium ,
recommend smelling in a 1.00 % solution or less
 green  phenolic  dairy  
Odor Description:
at 1.00 % in propylene glycol. 
green phenolic dairy
  
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
3,3-Dimethyl acrylic acid
CTC Organics
3-methylcrotonic acid
Parchem
3-methyl crotonic acid
Penta International
3-METHYL CROTONIC ACID, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
3-Methyl-2-butenoic acid ≥98%
Sigma-Aldrich: Aldrich
For experimental / research use only.
3,3-Dimethylacrylic acid 97%
TCI AMERICA
For experimental / research use only.
3-Methylcrotonic Acid >98.0%(GC)(T)
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Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 34 - Causes burns.
S 02 - Keep out of the reach of children.
S 22 - Do not breath dust.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 27 - Take off immediately all contaminated clothing.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50  3560 mg/kg
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

oral-guinea pig LD50  3000 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985.

oral-mouse LD50  2580 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985.

Dermal Toxicity:
skin-rabbit LD50 > 3200 mg/kg
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavoring agents
Recommendation for 3-methyl crotonic acid usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.01 (μg/capita/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 4
Click here to view publication 4
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -5.00000
fruit ices: -5.00000
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -5.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
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Safety References:
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Flavouring Group Evaluation 5, Revision 1 (FGE.05Rev1):Esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf
Flavouring Group Evaluation 72 (FGE.72): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids. Esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010)
View page or View pdf
Flavouring Group Evaluation 5, Revision 2 (FGE.05Rev2): Branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols from chemical groups 1, 2, 3 and 5
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 72, Revision 1 (FGE.72Rev1): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids, esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 541-47-9
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 10931
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 1
 3-methylbut-2-enoic acid
Chemidplus: 0000541479
RTECS: GQ5425000 for cas# 541-47-9
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References:
 3-methylbut-2-enoic acid
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 541-47-9
Pubchem (cid): 10931
Pubchem (sid): 134975942
Pherobase: View
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
CHEBI: View
CHEMBL: View
Metabolomics Database: Search
HMDB (The Human Metabolome Database): HMDB00509
FooDB: FDB000736
Export Tariff Code: 2916.19.5000
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
acidic
2-ethyl butyric acidFL/FR
aldehydic
 acetyl nonyrylFL/FR
buttery
 acetoinFL/FR
 butyl butyryl lactateFL/FR
cheesy
 butyric acidFL/FR
coconut
 coconut decanone methylFR
delta-decalactoneFL/FR
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
para-vanillic acidFL/FR
fatty
(Z)-dairy lactoneFL/FR
4-methyl octanoic acidFL/FR
fruity
 butyl 2-decenoateFL/FR
 methyl (Z)-5-octenoateFL/FR
green
isobutyl methyl ketoneFL/FR
 diphenyl oxideFL/FR
(Z)-4-hepten-1-olFL/FR
(Z)-4-heptenalFL/FR
herbal
 apium graveolens seed oilFL/FR
 apium graveolens seed oil indiaFL/FR
honey
 phenyl pyruvic acidFL/FR
waxy
 nonanoic acidFL/FR
delta-tetradecalactoneFL/FR
2-tridecanoneFL/FR
 
For Flavor
 
No flavor group found for these
2,5-dithiahexaneFL
 heptanal 2,3-butane diol acetalFL
S-methyl thiopropionateFL
3-(methyl thio) methyl thiopheneFL
acidic
2-ethyl butyric acidFL/FR
 propionic acidFL
aldehydic
 acetyl nonyrylFL/FR
buttery
delta-tetradecalactoneFL/FR
coconut
delta-decalactoneFL/FR
delta-octalactoneFL/FR
creamy
 acetoinFL/FR
 butyl butyryl lactateFL/FR
para-vanillic acidFL/FR
dairy
 methyl (Z)-5-octenoateFL/FR
fatty
(Z)-dairy lactoneFL/FR
4-methyl octanoic acidFL/FR
 nonanoic acidFL/FR
2-tridecanoneFL/FR
fruity
 butyl 2-decenoateFL/FR
green
isobutyl methyl ketoneFL/FR
 diphenyl oxideFL/FR
(Z)-4-hepten-1-olFL/FR
(Z)-4-heptenalFL/FR
(E)-3-hexenoic acidFL
herbal
 apium graveolens seed oilFL/FR
 apium graveolens seed oil indiaFL/FR
lactonic
gamma-octalactoneFL/FR
phenolic
 phenyl pyruvic acidFL/FR
sour
 butyric acidFL/FR
 
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Potential Uses:
 dairyFL
 greenFL
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Occurrence (nature, food, other): note
 arctic bramble fruit
Search Trop  Picture
 bread wheat bread
Search  PMC Picture
 cocoa
Search Trop  Picture
 coffee
Search  PMC Picture
 noni fruit
Search Trop  Picture
 peucedanum japonicum
Search Trop  Picture
 raspberry red raspberry fruit
Search Trop  Picture
 tea black tea
Search Trop  Picture
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Synonyms:
 but-2-enoic acid, 3-methyl-
2-butenoic acid, 3-methyl-
 crotonic acid, 3-methyl-
3,3-dimethyl acrylic acid
beta,beta-dimethyl acrylic acid
3,3-dimethylacrylic acid
beta-methyl crotonic acid
3-methyl-2-butenoic acid
3-methyl-crotonic acid
3-methylbut-2-enoic acid
3-methylcrotonic acid
b-methylcrotonic acid
 senecic acid
 senecioic acid
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