allyl methyl sulfide
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IUPAC name :3-methylsulfanylprop-1-ene
InChI :InChI=1/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChIKey :NVLPQIPTCCLBEU-UHFFFAOYAX
SMILES :CSCC=C
cas number :10152-76-8
(EINECS) number :233-422-0
coe number :11429
fl. number :12.096
molar refractivity :28.30 ± 0.3 cm3
parachor :230.9 ± 4.0 cm3
index of refraction :1.458 ± 0.02
surface tension :24.6 ± 3.0 dyne/cm
density :0.850 ± 0.06 g/cm3
polarizability :11.22 ± 0.5 10-24cm3
XlogP : 1.70
XlogP3-AA : 1.50
molecular weight : 88.1713200 (IUPAC)
formula :C4 H8 S
NMR Predictor :Predict
 
 
export tariff code :2930.90
fda reg :unspecified
Suppliers :
Endeavour :Allyl methyl sulphide
98%
Frutarom :ALLYL METHYL SULPHIDE
≥98.00%, NI, Kosher
Odor:  Alliaceous, Garlic, Onion
Suggested Uses: Coffee, Savoury, Tropical Fruits
Jiangyin Healthway :Allyl methyl sulfide
Penta :allyl methyl sulfide
Treatt :Allyl methyl sulphide
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		alliaceous garlic onion
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.87400 to 0.88100 @ 25.00 °C.
pounds per gallon - calc. : 7.273 to 7.331
refractive index :1.46800 to 1.47400 @ 20.00 °C.
boiling point : 91.00 to 93.00 °C. @ 760.00 mm Hg
flash point : 64.00  °F.  TCC  ( 17.78 °C. )
logP (o/w) : 1.76
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 03/07 - Keep container tightly closed in cool place.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 33 - Take precautionary measures against static discharge.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.99 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :78 (μg/person/day)
Threshold of concern :540 (μg/person/day)
Structure Class :II
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl methyl sulfide fragrance usage levels up to :
 not for fragrance use.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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) : 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 0.100000.50000
Edible ices, including sherbet and sorbet (03.0) : 0.200001.00000
Processed fruit (04.1) : 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 0.100000.50000
Bakery wares (07.0) : 0.200001.00000
Meat and meat products, including poultry and game (08.0) : 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 0.100000.20000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0) : 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 0.100000.30000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 0.200001.00000
Ready-to-eat savouries (15.0) : 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 0.100000.50000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :3
 
 
 
 
3-methylsulfanylprop-1-ene
(EINECS) number :233-422-0
chemidplus :010152768
EPA Substance Registry Services :10152-76-8
references :
 
3-methylsulfanylprop-1-ene
fl. number :12.096
NIST Chemistry WebBook :682248517
pubchem :208360
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 methyl allyl sulfide
3-(methyl thio)-1-propene
3-methylsulfanylprop-1-ene
3-methylthio-1-propene
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
2-acetyl-2-thiazolineFL
 allyl disulfideFL
 allyl mercaptanFL
 allyl methyl disulfideFL
 allyl methyl trisulfideFL
 allyl propyl disulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
 allyl sulfideFL
 allyl thiopropionateFL
isoamyl mercaptanFL
 asafetida absoluteFL/FR
 asafetida oilFL/FR
 benzyl mercaptanFL
2,3-butane diolCS
1,3-butane dithiolFL
 butyl mercaptanFL
 coffee difuranFL
 cyclopentyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diallyl trisulfideFL
 dicyclohexyl disulfideFL
 diethyl disulfideFL
 diethyl trisulfideFL
 diisopropyl sulfideFL
 diisopropyl trisulfideFL
 dimethyl disulfideFL
 dimethyl sulfideFL
 dimethyl sulfoxideFL
 dimethyl tetrasulfideFL
 dimethyl trisulfideFL/FR
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiolFL
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuranFL
 dipropyl disulfideFL
 dipropyl sulfideFL
 dipropyl trisulfideFL
1,4-dithianeFL
 ethyl 3-(furfuryl thio) propionateFL
 ethyl isothiocyanateFL
 ethyl methyl sulfideFL
 ethyl methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
S-ethyl thioacetateFL
 ethyl vinyl ketoneFL/FR
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
 garlic oil chinaFL
 garlic oleoresinFL
 heptyl mercaptanFL
 hexyl mercaptanFL
 meaty dithianeFL
1-para-menthene-8-thiolFL/FR
3-mercapto-2-methyl pentanalFL
3-mercapto-2-methyl pentanolFL
3-mercapto-2-pentanoneFL
(R*,S*)-2-mercapto-3-butanolFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl-3-furyl disulfideFL
 methyl 2-thiofuroateFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl 3-mercaptobutanoateFL
2-methyl 5-(methyl thio) furanFL
 methyl mercaptanFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
S-(methyl thio) butyrateFL
3-(methyl thio) hexanolFL
bis(methyl thio) methaneFL
2-(methyl thio) methyl-2-butenalFL
3-(methyl thio) propanolFL
1-(methyl thio)-2-butanoneFL
 methyl thiomethyl butyrateFL
2-methyl-1-butanolFL/FR
bis(2-methyl-3-furyl) disulfideFL
 onion oilFL
 onion oleoresinFL
 phenyl mercaptanFL
 propenyl propyl disulfideFL
isopropyl disulfideFL
 propyl mercaptanFL/FR
isopropyl mercaptanFL
 propyl thioacetateFL
3-tetrahydrothiophenoneFL
ortho-thiocresolFL
2,3,5-trithiahexaneFL
potential uses :
 coffee
 fruit tropical fruit
 garlic
 onion
natural occurrence in :    note
 garlic - up to 12 mg/kg S

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