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allyl mercaptan

Chemical Structure

General Material Information

Preferred name allyl mercaptan
Trivial Name Allyl mercaptan
Short Description allylthiol
Formula C3 H6 S
CAS Number 870-23-5
FEMA Number 2035
Flavis Number 12.004
ECHA Number 212-792-7
FDA UNII 1X587IBY09
Nikkaji Number J1.740J
Beilstein Number 1697523
MDL MFCD00004894
COE Number 476
xLogP3-AA 1.20 (est)
NMR Predictor External link
JECFA Food Flavoring 521 allyl mercaptan
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 870-23-5 ; ALLYL MERCAPTAN
Synonyms
  • allyl mercaptan 1% in triethyl citrate natural
  • allyl mercaptan tech.
  • allyl sulfhydrate
  • allyl thiol
  • allylmercaptan
  • allylsulfide
  • allylthiol
  • prop-2-ene-1-thiol
  • 2-propene-1-thiol
  • 2-Propene-1-thiol
  • 1-Propene-3-thiol
  • NSC 6744
  • 2-Propen-1-thiol

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

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Literature & References

prop-2-ene-1-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:870-23-5
Pubchem (cid):13367
Pubchem (sid):134980744
Publications by PubMed
Effect of milk on the deodorization of malodorous breath after garlic ingestion.

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
HMDB (The Human Metabolome Database):HMDB31635
FooDB:FDB008283
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Allyl mercaptan

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 74.145820617676
Specific gravity @ 25 °C
Pounds per Gallon 7.389 to 7.481
Refractive Index 1.47 to 1.48 @ 20 °C
Boiling Point 65 to 67°C @ 760 mm Hg
Vapor Pressure 524 mmHg @ 25 °C
Vapor Density 2.5
Flash Point TCC Value 21 °C TCC
logP (o/w) 1.507 est
Solubility
alcohol Yes
ethyl ether Yes
oils Yes
water, 5510 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
alliaceous, sulfurous, garlic, onion, roasted, onion cooked onion, grilled, charred, meaty
General comment At 0.10 % in propylene glycol. alliaceous sulfurous garlic onion roasted
Mosciano, Gerard P&F 26, No. 5, 68, (2001) At 0.10 % in propylene glycol. Sulfurous and alliaceous, sauteed onion and garlic, roasted, grilled and charred meaty nuances
Flavor Type: Alliaceous
alliaceous, onion, garlic, leek, meaty, bouillon, savory
Mosciano, Gerard P&F 26, No. 5, 68, (2001) At 0.20 - 1.00 ppm. Alliaceous onion, garlic and leek. It has meaty bouillon savory nuances

Occurrences

Potential Uses

Applications
Odor purposes Fruit
Flavoring purposes Coffee, Garlic, Horseradish, Liver, Meat, Onion, Soup

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 33 - Take precautionary measures against static discharge.
S 36 - Wear suitable protective clothing.
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
IFRA Purity Specification:
Recommendation for allyl mercaptan usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.16 (μg/capita/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: 0.500002.00000
beverages(nonalcoholic): -0.25000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 2.000003.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.500002.00000
fruit ices: 0.500002.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -0.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.50000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

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 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

Review of substances/agents that have direct beneficial effect on the environment: mode of action and assessment of efficacy
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):870-23-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :13367
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1228
WGK Germany:3
prop-2-ene-1-thiol
Chemidplus:0000870235