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3-mercaptohexyl hexanoate

Chemical Structure

General Material Information

Preferred name 3-mercaptohexyl hexanoate
Trivial Name 3-Mercaptohexyl hexanoate
Short Description 3-sulfanylhexyl hexanoate
Formula C12 H24 O2 S
CAS Number 136954-22-8
FEMA Number 3853
Flavis Number 12.251
FDA UNII 023W2KD2VX
Nikkaji Number J1.544.203D
xLogP3-AA 4.00 (est)
NMR Predictor External link
JECFA Food Flavoring 556 3-mercaptohexyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 136954-22-8 ; 3-MERCAPTOHEXYL HEXANOATE
Synonyms
  • hexanoic acid, 3-mercaptohexan-1-yl ester
  • hexanoic acid, 3-mercaptohexyl ester
  • 3-mercaptohexyl caproate
  • 3-sulfanyl hexyl hexanoate
  • 3-sulfanylhexyl hexanoate
  • thiohexyl caproate
  • 3-thiohexyl caproate
  • 3-sulfanylhexyl hexanoate

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):HMDB37766
FooDB:FDB018427
Export Tariff Code:2915.90.7000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercaptohexyl hexanoate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 232.38667297363
Specific gravity @ 25 °C
Pounds per Gallon 7.847 to 7.888
Refractive Index 1.46 to 1.47 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.001 mmHg @ 25 °C
Flash Point TCC Value 98.89 °C TCC
logP (o/w) 4.665 est
Solubility
alcohol Yes
triacetin Yes
water, 3.077 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
fruity, sulfurous, tropical, passion fruit
General comment At 0.10 % in dipropylene glycol. fruity sulfurous tropical passion fruit
Flavor Type: Fruity
tropical, fruity, fruit tropical fruit
General comment Tropical fruity tropical fruit
Use: tropical fruit and cooked vegetable flavors, at 0.5-1ppm. Tropical

Occurrences

Potential Uses

Applications
Odor purposes Passion fruit
Flavoring purposes Citrus, Fruit tropical fruit
Other purposes Vegetable cooked

Safety Information

Safety information

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 hexanoate 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 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: --
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

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 :536987
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-sulfanylhexyl hexanoate
Chemidplus:0136954228