allyl methyl disulfide
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IUPAC name :3-methyldisulfanylprop-1-ene
InChI :InChI=1/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
InChIKey :XNZOTQPMYMCTBZ-UHFFFAOYAP
SMILES :CSSCC=C
cas number :2179-58-0
(EINECS) number :218-549-1
fema number :3127
coe number :11866
jecfa number :568
fl. number :12.037
molar refractivity :36.29 ± 0.3 cm3
parachor :281.6 ± 4.0 cm3
index of refraction :1.529 ± 0.02
surface tension :32.8 ± 3.0 dyne/cm
density :1.022 ± 0.06 g/cm3
polarizability :14.39 ± 0.5 10-24cm3
XlogP : 1.90
XlogP3-AA : 1.60
molecular weight : 120.2363200 (IUPAC)
formula :C4 H8 S2
NMR Predictor :Predict
 

 
IUPAC name :methyldisulfanylmethane
InChI :InChI=1/C2H6S2/c1-3-4-2/h1-2H3
InChIKey :WQOXQRCZOLPYPM-UHFFFAOYAV
SMILES :CSSC
cas number :624-92-0
(EINECS) number :210-871-0
beilstein number :1730824
fema number :3536
coe number :2175
jecfa number :564
fl. number :12.026
molar refractivity :27.30 ± 0.3 cm3
parachor :213.0 ± 4.0 cm3
index of refraction :1.522 ± 0.02
surface tension :32.1 ± 3.0 dyne/cm
density :1.052 ± 0.06 g/cm3
polarizability :10.82 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3 : 1.80
molecular weight : 94.1990400 (IUPAC)
formula :C2 H6 S2
BioActivity Analysis :17389037
NMR Predictor :Predict
 

 
IUPAC name :3-prop-2-enyldisulfanylprop-1-ene
InChI :InChI=1/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChIKey :PFRGXCVKLLPLIP-UHFFFAOYAX
SMILES :C=CCSSCC=C
cas number :2179-57-9
(EINECS) number :218-548-6
beilstein number :1699241
fema number :2028
coe number :485
jecfa number :572
fl. number :12.008
molar refractivity :45.29 ± 0.3 cm3
parachor :350.1 ± 4.0 cm3
index of refraction :1.534 ± 0.02
surface tension :33.3 ± 3.0 dyne/cm
density :1.003 ± 0.06 g/cm3
polarizability :17.95 ± 0.5 10-24cm3
XlogP : 2.30
XlogP3-AA : 2.20
molecular weight : 146.2736000 (IUPAC)
formula :C6 H10 S2
BioActivity Analysis :88992
NMR Predictor :Predict
 

 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Frutarom :ALLYL METHYL DISULPHIDE
≥80.00%, NI, Kosher
Odor:  Alliaceous, Garlic, Green, Onion
Nanjing :methyl 2-allyl disulfide
Penta :allyl methyl disulfide
TCI AMERICA :Allyl Methyl Disulfide
>98.0%(GC)

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 green onion

properties :
appearence :colorless to pale yellow clear liquid
assay : 80.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.02700 to 1.03700 @ 20.00 °C.
pounds per gallon - calc. : 8.556 to 8.639
refractive index :1.53300 to 1.53500 @ 20.00 °C.
boiling point : 30.00 to 33.00 °C. @ 20.00 mm Hg
boiling point : 83.00 to 84.00 °C. @ 170.00 mm Hg
flash point : 95.00  °F.  TCC  ( 35.00 °C. )
logP (o/w) : 2.60

safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37 - Irritating to eyes and respiratory system.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (μg/capita/day)
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl methyl disulfide usage levels up to :
 not for fragrance use.
recommendation for allyl methyl disulfide usage levels up to :
  1.0000 ppm in the flavor.

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
Canada Domestic Sub. List :Yes
WISER :UN 1993
 
 
 
 3-methyldisulfanylprop-1-ene
(EINECS) number :218-549-1
chemidplus :002179580
EPA Substance Registry Services :2179-58-0
 
 
 methyldisulfanylmethane
(EINECS) number :210-871-0
RTECS :JO1927500 for 624-92-0
chemidplus :000624920
EPA Substance Registry Services :624-92-0
dtp/nci :9370
 
 
 3-prop-2-enyldisulfanylprop-1-ene
(EINECS) number :218-548-6
RTECS :BB1000000 for 2179-57-9
chemidplus :002179579
EPA Substance Registry Services :2179-57-9
dtp/nci :29228

references :
 3-methyldisulfanylprop-1-ene
fl. number :12.037
jecfa number :568
NIST Chemistry WebBook :1629221776
pubchem :203839
 methyldisulfanylmethane
fl. number :12.026
jecfa number :564
NIST Chemistry WebBook :3038547714
pubchem :155553
 3-prop-2-enyldisulfanylprop-1-ene
fl. number :12.008
jecfa number :572
NIST Chemistry WebBook :1591870371
pubchem :159819

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 methyl 2-propenyl disulfide
 methyl allyl disulfide
3-methyldisulfanylprop-1-ene

soluble in :
 alcohol
 water, slightly

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl-2-thiazoline
 allyl disulfide
 allyl mercaptan
 allyl methyl sulfide
 allyl methyl trisulfide
 allyl propyl disulfide
 allyl propyl sulfide
 allyl propyl trisulfide
 allyl sulfide
 allyl thiopropionate
isoamyl mercaptan
 asafetida absolute
 asafetida oil
 benzyl mercaptan
2,3-butane diol
1,3-butane dithiol
 butyl mercaptan
 coffee difuran
 cyclopentyl mercaptan
 diallyl polysulfides
 diallyl tetrasulfide
 diallyl trisulfide
 dicyclohexyl disulfide
 diethyl disulfide
 diethyl trisulfide
 dimethyl disulfide
 dimethyl sulfide
 dimethyl tetrasulfide
 dimethyl trisulfide
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuran
 dipropyl disulfide
 dipropyl sulfide
 dipropyl trisulfide
1,4-dithiane
 ethyl (E)-crotonate
 ethyl 3-(furfuryl thio) propionate
 ethyl isothiocyanate
 ethyl methyl trisulfide
 ethyl propyl disulfide
 ethyl propyl trisulfide
S-ethyl thioacetate
 furfuryl methyl sulfide
 furfuryl thiopropionate
2-furyl acetone
 garlic oil china
 garlic oleoresin
 heptyl mercaptan
 meaty dithiane
1-para-menthene-8-thiol
3-mercapto-2-methyl pentanal
3-mercapto-2-methyl pentanol
3-mercapto-2-pentanone
(R*,S*)-2-mercapto-3-butanol
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl-3-furyl disulfide
 methyl 2-thiofuroate
 methyl 3-(methyl thio) propionate
 methyl 3-mercaptobutanoate
2-methyl 5-(methyl thio) furan
 methyl furfuryl disulfide
 methyl propyl disulfide
 methyl propyl trisulfide
2-(methyl thio) acetaldehyde
3-(methyl thio) hexanol
bis(methyl thio) methane
2-(methyl thio) methyl-2-butenal
3-(methyl thio) propanol
S-(methyl thio) propionate
 methyl thiomethyl butyrate
2-methyl-1-butanol
2-methyl-1,3-dithiolane
bis(2-methyl-3-furyl) disulfide
 onion oil
 onion oleoresin
1-penten-3-ol
4-pentenyl isothiocyanate
 phenyl mercaptan
 propenyl propyl disulfide
isopropyl disulfide
 propyl mercaptan
isopropyl mercaptan
 propyl thioacetate
3-tetrahydrothiophenone
ortho-thiocresol
 thiophene
 tonka bean oleoresin
2,3,5-trithiahexane

(odor and/or flavor) used in :
 coffee
 fruit tropical fruit
 garlic
 leek
 onion
 shallot

natural occurrence in :
allium ampeloprasum
allium chinense
allium sativum (garlic)
allium victorialis main component
data pageblood orange oil italy @ 2.60%



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