allyl propyl disulfide
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IUPAC Name - 3-propyldisulfanylprop-1-ene
InChI - InChI=1/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChIKey - FCSSPCOFDUKHPV-UHFFFAOYAQ
SMILES - CCCSSCC=C
CAS Number : 2179-59-1
(EINECS) Number :218-550-7
Beilstein Number :1744005
FEMA Number :4073
COE Number :600
Molar Refractivity :45.56 ± 0.3 cm3 (est)
Parachor :361.1 ± 4.0 cm3 (est)
Index of Refraction :1.517 ± 0.02 (est)
Surface Tension :33.0 ± 3.0 dyne/cm (est)
Density :0.984 ± 0.06 g/cm3 (est)
Polarizability :18.06 ± 0.5 10-24cm3 (est)
XlogP : 2.60 (est)
XlogP3-AA : 2.40 (est)
Molecular Weight : 148.2894800 (IUPAC) (PT) (112)
Formula :C6 H12 S2
NMR Predictor :Predict
 
 
IUPAC Name - 3-propylsulfanylprop-1-ene
InChI - InChI=1/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
InChIKey - JMLIYQJQKZYHDQ-UHFFFAOYAT
SMILES - CCCSCC=C
CAS Number : 27817-67-0
% from :1.00% to 2.00%
(EINECS) Number :248-673-1
Molar Refractivity :37.56 ± 0.3 cm3 (est)
Parachor :310.5 ± 4.0 cm3 (est)
Index of Refraction :1.462 ± 0.02 (est)
Surface Tension :26.6 ± 3.0 dyne/cm (est)
Density :0.850 ± 0.06 g/cm3 (est)
Polarizability :14.89 ± 0.5 10-24cm3 (est)
XlogP : 2.40 (est)
XlogP3-AA : 2.40 (est)
Molecular Weight : 116.2244800 (IUPAC) (PT) (112)
Formula :C6 H12 S
NMR Predictor :Predict
 
 
IUPAC Name - 1-propylsulfanylpropane
InChI - InChI=1/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
InChIKey - ZERULLAPCVRMCO-UHFFFAOYAQ
SMILES - CCCSCCC
CAS Number : 111-47-7
% from :1.00% to 2.00%
(EINECS) Number :203-873-8
COE Number :541
Molar Refractivity :37.84 ± 0.3 cm3 (est)
Parachor :321.5 ± 4.0 cm3 (est)
Index of Refraction :1.447 ± 0.02 (est)
Surface Tension :26.6 ± 3.0 dyne/cm (est)
Density :0.835 ± 0.06 g/cm3 (est)
Polarizability :15.00 ± 0.5 10-24cm3 (est)
XlogP : 2.70 (est)
XlogP3-AA : 2.70 (est)
Molecular Weight : 118.2403600 (IUPAC) (PT) (112)
Formula :C6 H14 S
NMR Predictor :Predict
 
 
Category :flavoring agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Allyl propyl disulfide.
Fl@vouring Number : 12.021

12.015
FDA Mainterm : ALLYL PROPYL DISULFIDE.
Suppliers :
Frutarom :ALLYL PROPYL DISULPHIDE
≥90.00%, NI, Kosher
Odor:  Alliaceous, Garlic, Green, Onion
Suggested Uses: Savoury, Tropical Fruits
Nanjing :Allyl Propyl Disulfide
orders in chinese.
Penta :allyl propyl disulfide
TCI AMERICA :Allyl Propyl Disulfide
>88.0%(GC)
Treatt :Allyl propyl disulphide
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 :bright yellow clear oily liquid
Assay : 90.00 to 100.00 %   
Food Chemicals Codex Listed :No
Specific Gravity :0.95500 to 0.97500 @ 20.00 °C.
Pounds per Gallon - est. : 7.956 to 8.122
Refractive Index :1.50800 to 1.52000 @ 20.00 °C.
Boiling Point : 195.00 to 200.00 °C. @ 760.00 mm Hg
Vapor Density :5.1 ( Air = 1 )
Flash Ppoint : 135.00  °F.  TCC  ( 57.22 °C. )
logP (o/w) : 3.66
Safety :
Most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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
 
IFRA Purity Specification :< 0.1% free allyl alcohol
Recommendation for allyl propyl disulfide fragrance usage levels up to :
 not for fragrance use.
 
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 on the "LIBRARY" link.
publication number : 22
 average usual ppmaverage maximum ppm
baked goods : 0.200001.00000
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : 0.100000.50000
cheese : 0.200001.00000
chewing gum : --
condiments / relishes : 0.100000.50000
confectionery froastings : 0.200001.00000
egg products : --
fats / oils : 0.100000.50000
fish products : 0.100000.20000
frozen dairy : 0.200001.00000
fruit ices : 0.200001.00000
gelatins / puddings : --
granulated sugar : --
gravies : 0.400002.00000
hard candy : --
imitation dairy : 0.200001.00000
instant coffee / tea : --
jams / jellies : --
meat products : 0.100000.20000
milk products : 0.200001.00000
nut products : --
other grains : 0.100000.50000
poultry : 0.100000.20000
processed fruits : 0.200001.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.100000.50000
snack foods : 0.100000.50000
soft candy : --
soups : 0.100000.50000
sugar substitutes : --
sweet sauces : 0.100000.50000
Safety References :
EPI System :view
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
NLM Hazardous Substances Data Bank :search
IFRA :view standard
Chemical Carcinogenesis Research Information System :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
WISER :UN 1993
 
 
 
 
3-propyldisulfanylprop-1-ene
(EINECS) Number :218-550-7
RTECS :2179-59-1
Chemidplus :002179591
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :2179-59-1
 
 
 
3-propylsulfanylprop-1-ene
BioActivity Analysis :439344
(EINECS) Number :248-673-1
Chemidplus :027817670
EPA Substance Registry Services :27817-67-0
dtp/nci :164926
 
 
 
1-propylsulfanylpropane
BioActivity Analysis :48415126
(EINECS) Number :203-873-8
Chemidplus :000111477
EPA Substance Registry Services :111-47-7
dtp/nci :78429
References :
 
3-propyldisulfanylprop-1-ene
NIST Chemistry WebBook :2796961289
Pubchem :002179591
 
3-propylsulfanylprop-1-ene
NIST Chemistry WebBook :3645620573
Pubchem :027817670
 
1-propylsulfanylpropane
NIST Chemistry WebBook :3684924907
Pubchem :151245
Other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
Synonyms :
4,5-dithia-1-octene
2-propenyl propyl disulfide
 propyl allyl disulfide
3-propyldisulfanylprop-1-ene
Similar Products:    note
 allyl propyl sulfide
 allyl propyl trisulfide
Soluble in :
 alcohol
Insoluble in :
 water
Potential Blenders :    note
2-acetyl-2-thiazolineFL
 allyl disulfideFL
 allyl mercaptanFL
 allyl methyl disulfideFL
 allyl methyl sulfideFL
 allyl methyl trisulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
 allyl sulfideFL
 allyl thiopropionateFL
 asafetida absoluteFL/FR
 asafetida oilFL/FR
 benzyl mercaptanFL
1,3-butane dithiolFL
 butyl mercaptanFL
 coffee difuranFL
 cyclopentyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diallyl trisulfideFL
 diethyl disulfideFL
 diethyl trisulfideFL
 diisopropyl sulfideFL
 diisopropyl trisulfideFL
 dimethyl sulfoxideFL
 dimethyl tetrasulfideFL
 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 oil mexicoFL
 garlic oleoresinFL
 grapefruit mercaptanFL/FR
 hexyl mercaptanFL
3-hydroxypyruvic acidFL
 leek extractFL
 leek oilFL
(R*,S*)-2-mercapto-3-butanolFL
 mercaptoacetaldehydeFL
 methionyl butyrateFL
 methyl 3-(methyl thio) propionateFL/FR
2-methyl 5-(methyl thio) furanFL
 methyl mercaptanFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
4-(methyl thio) butanolFL
S-(methyl thio) butyrateFL
S-(methyl thio) hexanoateFL
3-(methyl thio) hexanolFL
1-(methyl thio)-2-butanoneFL
2-methyl thioacetaldehydeFL
 methyl thioacetateFL
 onion oil extendersFL
 phenyl mercaptanFL
1-propenyl propyl sulfideFL
isopropyl disulfideFL
 propyl thioacetateFL
 tetrahydrothiopheneFL
3-tetrahydrothiophenoneFL
ortho-thiocresolFL
 thiopheneFL
2,4,6-trimethyl-1,3,5-trithianeFL
 truffle sulfideFL
Potential Uses :
 cabbage 
 fruit tropical fruit 
 garlicFL
 leekFL
 onionFL
Natural Occurrence in :    note
 cabbage raw cabbage  
 chive S
 garlic oil S
 leek S
 onion S


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