EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

isopropyl 3-methyl thiocrotonate
S-isopropyl 3-methylbut-2-enethioate

Supplier Sponsors

Name:S-propan-2-yl 3-methylbut-2-enethioate
CAS Number: 34365-79-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:251-966-7
FDA UNII:NZT1CT5W8U
Nikkaji Web:J287.917D
XlogP3-AA:2.90 (est)
Molecular Weight:158.26378000
Formula:C8 H14 O S
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance 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
JECFA Food Flavoring:1679 S-isopropyl 3-methylbut-2-enethioate
FLAVIS Number:12.134 (Old)
DG SANTE Food Flavourings:12.134 S-isopropyl 3-methylbut-2-enethioate
FEMA Number:4260 S-isopropyl 3-methylbut-2-enethioate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: S-ISOPROPYL 3-METHYLBUT-2-ENETHIOATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.00600 to 1.01200 @ 25.00 °C.
Pounds per Gallon - (est).: 8.371 to 8.421
Refractive Index:1.48600 to 1.49200 @ 20.00 °C.
Boiling Point: 236.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.062000 mm/Hg @ 25.00 °C. (est)
Vapor Density:5.4 ( Air = 1 )
Flash Point: 149.00 °F. TCC ( 65.00 °C. )
logP (o/w): 2.709 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 258.3 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl crotonate
isoamyl crotonate
apple crotonate
benzyl crotonate
butyl (E)-2-crotonate
citronellyl crotonate
cyclohexyl crotonate
dimethyl benzyl carbinyl crotonate
ethyl (E)-2-crotonate
ethyl crotonate
fig crotonate
geranyl crotonate
heptyl crotonate
(Z)-3-hexen-1-yl (E)-crotonate
(E)-3-hexen-1-yl crotonate
hexyl (E)-crotonate
octyl crotonate
phenethyl crotonate
3-phenyl propyl crotonate
plum crotonate
isopropyl (E)-crotonate
propyl crotonate
 
Organoleptic Properties:
Odor Type: green
Odor Strength:high ,
recommend smelling in a 1.00 % solution or less
green galbanum alliaceous earthy
Odor Description:at 1.00 % in dipropylene glycol. green galbanum alliaceous
Odor and/or flavor descriptions from others (if found).
Taytonn
S-Isopropyl 3-Methylbut-2-Enethioate
Odor Description:Galbanum, Green
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Axsyn
For experimental / research use only.
2-Butenethioic acid,3-methyl-, S-(1-methylethyl) ester
Beijing Lys Chemicals
S-Isopropyl 3-methylbut-2-enethioate
BOC Sciences
For experimental / research use only.
isoPropyl 3-methylthio-2-butenoate
Penta International
S-isoPROPYL-3-METHYLBUT-2-ENETHIOATE, Kosher
R C Treatt & Co Ltd
Isopropyl 3-methylbut-2-enethioate
Taytonn
S-Isopropyl 3-Methylbut-2-Enethioate
Odor: Galbanum, Green
 
Safety Information:
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable 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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for isopropyl 3-methyl thiocrotonate usage levels up to:
  0.2000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 370 (μg/person/day)
NOEL (No Observed Effect Level): 6.5 (mg/kg bw per day)
Threshold of Concern:1800 (μg/person/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: 23
 average usual ppmaverage maximum ppm
baked goods: 0.400002.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: 0.200001.00000
cheese: 0.400002.00000
chewing gum: --
condiments / relishes: 0.200001.00000
confectionery froastings: 0.400002.00000
egg products: --
fats / oils: 0.200001.00000
fish products: 0.100000.40000
frozen dairy: 0.400002.00000
fruit ices: 0.400002.00000
gelatins / puddings: 0.400002.00000
granulated sugar: --
gravies: 0.200001.00000
hard candy: 0.400002.00000
imitation dairy: 0.400002.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.100000.40000
milk products: 0.400002.00000
nut products: --
other grains: 0.200001.00000
poultry: 0.100000.40000
processed fruits: 0.300001.50000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.200001.00000
snack foods: 1.000005.00000
soft candy: 0.400002.00000
soups: 0.200001.00000
sugar substitutes: --
sweet sauces: 0.200001.00000
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.400002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.200001.00000
Edible ices, including sherbet and sorbet (03.0): 0.400002.00000
Processed fruit (04.1): 0.300001.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.400002.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.200001.00000
Bakery wares (07.0): 0.400002.00000
Meat and meat products, including poultry and game (08.0): 0.100000.40000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.40000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.200001.00000
Foodstuffs intended for particular nutritional uses (13.0): 0.400002.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.200001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.400002.00000
Ready-to-eat savouries (15.0): 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.200001.00000
 
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 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012)
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):34365-79-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :118658
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
S-propan-2-yl 3-methylbut-2-enethioate
Chemidplus:0034365792
 
References:
 S-propan-2-yl 3-methylbut-2-enethioate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:34365-79-2
Pubchem (cid):118658
Pubchem (sid):135074836
 
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
HMDB (The Human Metabolome Database):HMDB32354
FooDB:FDB009654
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
balsamic
cotinus coggygria branch/leaf oil
FL/FR
fruity
allyl amyl glycolate
FR
green
S-sec-
butyl thioisovalerate
FL/FR
galbanum decatriene
FL/FR
galbanum oxyacetate
FR
galbascone (IFF)
FR
leafy oxime
FR
iso
propyl thioisovalerate
FL/FR
spirogalbanone (Givaudan)
FR
tropical
cis-
galbanum oxathiane
FL/FR
2-
tropical oxathiane
FL/FR
For Flavor
No flavor group found for these
S-sec-
butyl thioisovalerate
FL/FR
cotinus coggygria branch/leaf oil
FL/FR
iso
propyl thioisovalerate
FL/FR
2-
tropical oxathiane
FL/FR
green
green
galbanum decatriene
FL/FR
cis-
galbanum oxathiane
FL/FR
 
Potential Uses:
FRgalbanum
FRgreen
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
2-butenethioic acid, 3-methyl-, S-(1-methylethyl) ester
S-1-methyl ethyl 3-methyl but-2-ene thioate
3-methyl-2-butene thioic acid S-(1-methyl ethyl) ester
S-1-methylethyl 3-methylbut-2-enethioate
S-(1-methylethyl) 3-methyl-2-butenethioate
2-nutenethioic acid,3-methyl-, S-(1-methylethyl) ester
S-propan-2-yl 3-methylbut-2-enethioate
S-isopropyl 3-methyl but-2-ene thioate
isopropyl 3-methyl thio-2-butenoate
S-isopropyl 3-methyl thiocrotonate
S-isopropyl 3-methylbut-2-enethioate
isopropyl 3-methylthio-2-butenoate
S-isopropyl 3-methylthiocrotonate
isopropyl thio-3-methylcrotonate
S-isopropyl thiosenecioate
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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