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
Molar Refractivity :36.29 ± 0.3 cm3 (est)
Parachor :281.6 ± 4.0 cm3 (est)
Index of Refraction :1.529 ± 0.02 (est)
Surface Tension :32.8 ± 3.0 dyne/cm (est)
Density :1.022 ± 0.06 g/cm3 (est)
Polarizability :14.39 ± 0.5 10-24cm3 (est)
XlogP : 1.90 (est)
XlogP3-AA : 1.60 (est)
Molecular Weight : 120.2363200 (IUPAC) (PT) (112)
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
Molar Refractivity :27.30 ± 0.3 cm3 (est)
Parachor :213.0 ± 4.0 cm3 (est)
Index of Refraction :1.522 ± 0.02 (est)
Surface Tension :32.1 ± 3.0 dyne/cm (est)
Density :1.052 ± 0.06 g/cm3 (est)
Polarizability :10.82 ± 0.5 10-24cm3 (est)
XlogP : 1.60 (est)
XlogP3 : 1.80 (est)
Molecular Weight : 94.1990400 (IUPAC) (PT) (112)
Formula :C2 H6 S2
Pherobase Floral:view
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
Molar Refractivity :45.29 ± 0.3 cm3 (est)
Parachor :350.1 ± 4.0 cm3 (est)
Index of Refraction :1.534 ± 0.02 (est)
Surface Tension :33.3 ± 3.0 dyne/cm (est)
Density :1.003 ± 0.06 g/cm3 (est)
Polarizability :17.95 ± 0.5 10-24cm3 (est)
XlogP : 2.30 (est)
XlogP3-AA : 2.20 (est)
Molecular Weight : 146.2736000 (IUPAC) (PT) (112)
Formula :C6 H10 S2
NMR Predictor :Predict
 
 
Category :flavoring agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Allyl methyl disulfide.

Dimethyl disulfide.

Allyl disulfide.
Fl@vouring Number : 12.037

12.026

12.008
FDA Mainterm : ALLYL METHYL DISULFIDE.
Suppliers :
Frutarom :ALLYL METHYL DISULPHIDE
≥80.00%, NI, Kosher
Odor:  Alliaceous, Garlic, Green, Onion
Suggested Uses: Coffee, Savoury, Tropical Fruits
Nanjing :methyl 2-allyl disulfide
orders in chinese.
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 - est. : 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 Ppoint : 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 :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (μg/capita/day)
Structure Class :II
 
IFRA Purity Specification :< 0.1% free allyl alcohol
Recommendation for allyl methyl disulfide fragrance usage levels up to :
 not for fragrance use.
Recommendation for allyl methyl disulfide flavor 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
BioActivity Analysis :17389037
(EINECS) Number :210-871-0
RTECS :JO1927500 for cas# 624-92-0
Chemidplus :000624920
EPA Substance Registry Services :624-92-0
dtp/nci :9370
 
 
 
3-prop-2-enyldisulfanylprop-1-ene
BioActivity Analysis :88992
(EINECS) Number :218-548-6
RTECS :BB1000000 for cas# 2179-57-9
Chemidplus :002179579
EPA Substance Registry Services :2179-57-9
dtp/nci :29228
References :
 
3-methyldisulfanylprop-1-ene
NIST Chemistry WebBook :1629221776
Pubchem :203839
 
methyldisulfanylmethane
NIST Chemistry WebBook :3038547714
Pubchem :155553
Flavornet :624-92-0
 
3-prop-2-enyldisulfanylprop-1-ene
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
Similar Products:    note
 amyl methyl disulfide
 benzyl methyl disulfide
 diphenyl methyl disulfide
 ethyl methyl disulfide
 methyl phenyl methyl disulfide
2-methyl-3-furyl methyl disulfide
2-methyl-3-furyl methyl thiomethyl disulfide
isopentyl methyl disulfide
 phenyl methyl disulfide
1-propenyl methyl disulfide
 propyl methyl disulfide
Soluble in :
 alcohol
 water, slightly
Insoluble in :
 water
Potential Blenders :    note
2-acetyl-2-thiazolineFL
 allyl disulfideFL
 allyl mercaptanFL
 allyl methyl sulfideFL
 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
 dimethyl disulfideFL
 dimethyl sulfideFL
 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 (E)-2-crotonateFL/FR
 ethyl 3-(furfuryl thio) propionateFL
 ethyl isothiocyanateFL
 ethyl methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
S-ethyl thioacetateFL
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
2-furyl acetoneFL
 garlic oil chinaFL
 garlic oleoresinFL
 grapefruit mercaptanFL/FR
 heptyl mercaptanFL
 meaty dithianeFL
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 furfuryl disulfideFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
3-(methyl thio) hexanolFL
2-(methyl thio) methyl-2-butenalFL
3-(methyl thio) propanolFL
S-(methyl thio) propionateFL
2-methyl thioacetaldehydeFL
 methyl thiomethyl butyrateFL
2-methyl-1-butanolFL/FR
2-methyl-1,3-dithiolaneFL
bis(2-methyl-3-furyl) disulfideFL
 onion oilFL
 onion oleoresinFL
1-penten-3-olFL/FR
4-pentenyl isothiocyanateFL
 phenyl mercaptanFL
 propenyl propyl disulfideFL
isopropyl disulfideFL
 propyl mercaptanFL/FR
isopropyl mercaptanFL
 propyl thioacetateFL
3-tetrahydrothiophenoneFL
ortho-thiocresolFL
 thiopheneFL
 tonka bean oleoresinFR
2,3,5-trithiahexaneFL
 truffle sulfideFL
Potential Uses :
 coffeeFL
 fruit tropical fruit 
 garlicFL
 leekFL
 onionFL
 shallot 
Natural Occurrence in :    note
 allium ampeloprasum S
 allium chinense S
 allium sativum (garlic) S
 allium victorialis main component S
data pageblood orange oil italy @ 2.60% S


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