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allyl sulfide

Chemical Structure

General Material Information

Preferred name allyl sulfide
Trivial Name Diallyl sulfide
Short Description 2-propenyl sulfide
Formula C6 H10 S
CAS Number 592-88-1
Deleted CAS Number 132879-26-6
FEMA Number 2042
Flavis Number 12.088
ECHA Number 209-775-1
FDA UNII 60G7CF7CWZ
Nikkaji Number J6.765B
Beilstein Number 1736016
MDL MFCD00008658
COE Number 11846
xLogP3-AA 2.20 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 458 allyl sulfide
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 592-88-1 ; ALLYL SULFIDE
Synonyms
  • allyl monosulfide
  • allyl sulfide mix natural
  • allyl sulphide (diallyl sulphide)
  • 3-allylsulfanyl-propene
  • 3-( allylsulfanyl)-1-propene
  • 3-( allylsulfanyl)prop-1-ene
  • diallyl monosulfide
  • diallyl sulfide
  • diallyl sulphide
  • diallyl thioather
  • diallyl thioether
  • diallylsulfide
  • diprop-2-en-1-yl sulfide
  • 3-( prop-2-en-1-ylsulfanyl)prop-1-ene
  • 3-prop-2-enylsulfanylprop-1-ene
  • 1-prop-2-enylthioprop-2-ene
  • 1-propene, 3,3'-thiobis-
  • 2-propenyl sulfide
  • 2-propenyl sulphide
  • bis(2-propenyl) sulfide
  • 3,3'- sulfanediylbis(prop-1-ene)
  • sulfide, diallyl
  • thioallyl ether
  • 3,3'- thiobis-1-propene
  • 3,3-thiobis(1-propene)
  • 3,3'- thiobis(prop-1-ene)
  • 3,3'- thiobispropane
  • 3-prop-2-enylsulfanylprop-1-ene
  • 1-Propene, 3,3′-thiobis-
  • 3,3′-Thiobis[1-propene]
  • Oil garlic
  • Di(2-propenyl) sulfide
  • Bis(2-propenyl) sulfide
  • NSC 20947

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3-prop-2-enylsulfanylprop-1-ene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:592-88-1
Pubchem (cid):11617
Pubchem (sid):134977839
Publications by PubMed
Diallyl sulfide, a flavor component of garlic (Allium sativum), inhibits dimethylhydrazine-induced colon cancer.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C08370
HMDB (The Human Metabolome Database):HMDB36491
FooDB:FDB015388
Export Tariff Code:2930.90.2900
MedlinePlusSupp:View
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Allyl sulfide

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 114.21070098877
Specific gravity @ 25 °C
Pounds per Gallon 7.381 to 7.422
Refractive Index 1.488 to 1.492 @ 20 °C
Boiling Point 138 to 139°C @ 760 mm Hg
Vapor Pressure 9.22 mmHg @ 25 °C
Vapor Density 3.9
Flash Point TCC Value 45 °C TCC
logP (o/w) 2.61
Solubility
alcohol Yes
ether Yes
water, 620.5 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, onion, garlic, horseradish, metallic, pungent
General comment At 0.10 % in propylene glycol. sulfurous onion garlic horseradish metallic
Mosciano, Gerard P&F 22, No. 3, 47, (1997) Pungent, sulfurous, onion-garlic and horseradish-like with a metallic nuance
Flavor Type: Sulfurous
sulfurous, onion, garlic, vegetable, radish
Mosciano, Gerard P&F 22, No. 3, 47, (1997) At 2.00 ppm. Sulfurous, onion-garlic and vegetative radish-like with a slightly hot nuance

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
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 3/7/9 - Keep container tightly closed in a cool well-ventilated place.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 2980 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 299, 1988.

intravenous-rabbit LD50 330 mg/kg
Biochemical Journal. Vol. 4, Pg. 107, 1909.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 26, Pg. 299, 1988.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents and cosmetic fragrance agents
IFRA Purity Specification:
Recommendation for allyl sulfide usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 15.44 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.40 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1413 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
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 Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -0.05000
beverages(nonalcoholic): -0.04000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -13.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.06000
fruit ices: -0.06000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -0.07000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -3.70000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 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 (EFSA, 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): 0.010001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.010000.50000
Edible ices, including sherbet and sorbet (03.0): 0.010001.00000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.010001.00000
Confectionery (05.0): 0.040001.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.010000.50000
Bakery wares (07.0): 7.6700010.00000
Meat and meat products, including poultry and game (08.0): 9.2200010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.010000.20000
Eggs and egg products (10.0): 0.010000.20000
Sweeteners, including honey (11.0): 0.010000.20000
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 8.9000010.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.010000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.010000.10000
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.010000.50000

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species
View page or View pdf

EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by JECFA (53rd and 61st meeting) structurally related to aliphatic and alicyclic mono-, di-, tri- and polysulphides with or without additional oxygenated functional groups from chemical group 20 evaluated by EFSA in FGE.08Rev5
View page or View pdf

EPI System: View
ClinicalTrials.gov:search
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):592-88-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11617
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:2
3-prop-2-enylsulfanylprop-1-ene
Chemidplus:0000592881
RTECS:BC4900000 for cas# 592-88-1