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
jecfa number :1700
fl. number :12.021
molar refractivity :45.56 ± 0.3 cm3
parachor :361.1 ± 4.0 cm3
index of refraction :1.517 ± 0.02
surface tension :33.0 ± 3.0 dyne/cm
density :0.984 ± 0.06 g/cm3
polarizability :18.06 ± 0.5 10-24cm3
XlogP : 2.60
XlogP3-AA : 2.40
molecular weight : 148.2894800 (IUPAC)
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
parachor :310.5 ± 4.0 cm3
index of refraction :1.462 ± 0.02
surface tension :26.6 ± 3.0 dyne/cm
density :0.850 ± 0.06 g/cm3
polarizability :14.89 ± 0.5 10-24cm3
XlogP : 2.40
XlogP3-AA : 2.40
molecular weight : 116.2244800 (IUPAC)
formula :C6 H12 S
BioActivity Analysis :439344
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
fl. number :12.015
molar refractivity :37.84 ± 0.3 cm3
parachor :321.5 ± 4.0 cm3
index of refraction :1.447 ± 0.02
surface tension :26.6 ± 3.0 dyne/cm
density :0.835 ± 0.06 g/cm3
polarizability :15.00 ± 0.5 10-24cm3
XlogP : 2.70
XlogP3-AA : 2.70
molecular weight : 118.2403600 (IUPAC)
formula :C6 H14 S
BioActivity Analysis :48415126
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :ALLYL PROPYL DISULPHIDE
≥90.00%, NI, Kosher
Odor:  Alliaceous, Garlic, Green, Onion
Nanjing :Allyl Propyl Disulfide
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 - calc. : 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 point : 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 :
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for allyl propyl disulfide 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 :IFRA - ( Found under : Allyl esters )
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
(EINECS) number :248-673-1
chemidplus :027817670
EPA Substance Registry Services :27817-67-0
dtp/nci :164926
 
 
 1-propylsulfanylpropane
(EINECS) number :203-873-8
chemidplus :000111477
EPA Substance Registry Services :111-47-7
dtp/nci :78429
references :
 3-propyldisulfanylprop-1-ene
fl. number :12.021
jecfa number :1700
NIST Chemistry WebBook :2796961289
pubchem :002179591
 3-propylsulfanylprop-1-ene
NIST Chemistry WebBook :3645620573
pubchem :027817670
 1-propylsulfanylpropane
fl. number :12.015
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
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
2-acetyl-2-thiazoline
 allyl disulfide
 allyl mercaptan
 allyl methyl disulfide
 allyl methyl sulfide
 allyl methyl trisulfide
 allyl propyl sulfide
 allyl propyl trisulfide
 allyl sulfide
 allyl thiopropionate
 asafetida absolute
 asafetida oil
 benzyl mercaptan
1,3-butane dithiol
 butyl mercaptan
 cyclopentyl mercaptan
 diallyl polysulfides
 diallyl tetrasulfide
 diallyl trisulfide
 diethyl disulfide
 diethyl trisulfide
 diisopropyl sulfide
 diisopropyl trisulfide
 dimethyl sulfoxide
 dimethyl tetrasulfide
 dipropyl disulfide
 dipropyl sulfide
 dipropyl trisulfide
1,4-dithiane
 ethyl 3-(furfuryl thio) propionate
 ethyl isothiocyanate
 ethyl methyl sulfide
 ethyl methyl trisulfide
 ethyl propyl disulfide
 ethyl propyl trisulfide
S-ethyl thioacetate
 ethyl vinyl ketone
 furfuryl methyl sulfide
 furfuryl thiopropionate
 garlic oil china
 garlic oleoresin
 hexyl mercaptan
1-para-menthene-8-thiol
(R*,S*)-2-mercapto-3-butanol
 methyl 3-(methyl thio) propionate
2-methyl 5-(methyl thio) furan
 methyl mercaptan
 methyl propyl disulfide
 methyl propyl trisulfide
2-(methyl thio) acetaldehyde
4-(methyl thio) butanol
S-(methyl thio) butyrate
3-(methyl thio) hexanol
bis(methyl thio) methane
1-(methyl thio)-2-butanone
 phenyl mercaptan
 propyl thioacetate
3-tetrahydrothiophenone
ortho-thiocresol
 thiophene
 tonka bean oleoresin
(odor and/or flavor) used in :
 cabbage
 fruit tropical fruit
 garlic
 leek
 onion
natural occurrence in :
cabbage raw cabbage
chive
garlic oil
leek
onion



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