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3-mercaptohexyl butyrate

Chemical Structure

General Material Information

Preferred name 3-mercaptohexyl butyrate
Trivial Name 3-Sulfanylhexyl butyrate
Short Description 3-sulfanylhexyl butanoate
Formula C10 H20 O2 S
CAS Number 136954-21-7
FEMA Number 3852
Flavis Number 12.235
FDA UNII RGA574NASM
Nikkaji Number J676.706K
MDL MFCD08457873
xLogP3-AA 2.90 (est)
NMR Predictor External link
JECFA Food Flavoring 555 3-mercaptohexyl butyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 136954-21-7 ; 3-MERCAPTOHEXYL BUTYRATE
Synonyms
  • butanoic acid 3-mercaptohexyl ester
  • butanoic acid, 3-mercaptohexyl ester
  • 3-mercaptohexyl butanoate
  • 3-mercaptohexyl butyrate natural
  • 3-sulfanylhexyl butanoate
  • 3-sulfanylhexyl butyrate
  • 3-thiohexyl butanoate
  • 3-thiohexyl butyrate
  • 3-sulfanylhexyl butanoate
  • 3-Sulfanylhexyl butyrate

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

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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
HMDB (The Human Metabolome Database):HMDB38948
FooDB:FDB018426
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercaptohexyl butyrate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 204.33279418945
Specific gravity @ 25 °C
Pounds per Gallon 7.988 to 8.03
Refractive Index 1.459 to 1.469 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.006 mmHg @ 25 °C
Flash Point TCC Value 98.89 °C TCC
logP (o/w) 3.602 est
Solubility
alcohol Yes
heptane Yes
water, 29.87 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, passion fruit, fruity, tropical, fruit overripe fruit
General comment At 0.10 % in dipropylene glycol. sulfurous passion fruit fruity tropical overripe fruit
Flavor Type: Tropical
tropical, fruity, roasted, savory
General comment Tropical fruity roasted savory
Use: tropical fruits at 0.5-1ppm; and for roasted savory notes in chicken, pork. Tropical

Occurrences

Potential Uses

Applications
Odor purposes Passion fruit, Sandalwood
Flavoring purposes Chicken, Citrus, Fruit tropical fruit, Pork, Roasted, Savory

Safety Information

Safety information

Preferred SDS: View
European information :
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 24/25 - Avoid contact with skin and eyes.
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.
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
Recommendation for 3-mercaptohexyl butyrate usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (μg/capita/day)
Structure Class: I
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: 18
Click here to view publication 18
average usual ppmaverage maximum ppm
baked goods: 0.020000.20000
beverages(nonalcoholic): 0.005000.05000
beverages(alcoholic): 0.010000.10000
breakfast cereal: --
cheese: --
chewing gum: 0.050000.30000
condiments / relishes: --
confectionery froastings: 0.010000.10000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.010000.10000
fruit ices: 0.010000.10000
gelatins / puddings: 0.010000.10000
granulated sugar: --
gravies: --
hard candy: 0.010000.10000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 0.010000.10000
nut products: --
other grains: --
poultry: --
processed fruits: 0.010000.10000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.010000.10000
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 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

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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :537754
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-sulfanylhexyl butanoate
Chemidplus:0136954217