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3-mercaptohexyl acetate

Chemical Structure

General Material Information

Preferred name 3-mercaptohexyl acetate
Trivial Name 3-Sulfanylhexyl acetate
Short Description 3-sulfanylhexyl acetate
Formula C8 H16 O2 S
CAS Number 136954-20-6
FEMA Number 3851
Flavis Number 12.234
FDA UNII 2N346IQC0M
Nikkaji Number J676.705B
MDL MFCD00792516
xLogP3-AA 2.10 (est)
NMR Predictor External link
JECFA Food Flavoring 554 3-mercaptohexyl acetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 136954-20-6 ; 3-MERCAPTOHEXYL ACETATE
Synonyms
  • acetic acid 3-mercaptohex-1-yl ester
  • acetic acid 3-mercaptohexyl ester
  • 1-hexanol, 3-mercapto-, 1-acetate
  • 1-hexanol, 3-mercapto-, acetate
  • 3-mercapto-1-hexanol acetate
  • 3-mercapto-1-hexanol-1-acetate
  • 3-mercaptohex-1-yl acetate
  • 3-mercaptohexyl acetate 0.1% in ETOH natural
  • 3-mercaptohexyl acetate natural
  • 3-mercaptohexyl acetate natural 1% in ethyl alcohol
  • 3-mercaptohexyl acetate natural 1% in triacetin
  • passion fruit mercaptan acetate
  • passionfruit mercaptan acetate
  • 3-sulfanylhex-1-yl acetate
  • 3-sulfanylhexanyl acetate
  • 3-sulfanylhexyl acetate
  • 3-thiohex-1-yl acetate
  • 3-thiohexyl acetate
  • thiohexyl acetate-3 5% TRI
  • 3-thiohexyl ethanoate
  • 1-Hexanol, 3-mercapto-, 1-acetate
  • 3-Sulfanylhexyl acetate
  • 3-Mercaptohex-1-yl acetate

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

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Literature & References

Leffingwell:Chirality or Article
3-sulfanylhexyl acetate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):518810
Pubchem (sid):135215473
Flavornet:136954-20-6
Publications by Perfumer & Flavorist
Organoleptic Characteristics of Flavor Materials

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
HMDB (The Human Metabolome Database):Search
FooDB:FDB018425
YMDB (Yeast Metabolome Database):YMDB01416
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercaptohexyl acetate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 176.27891540527
Specific gravity @ 25 °C
Pounds per Gallon 8.246 to 8.288
Refractive Index 1.462 to 1.472 @ 20 °C
Acid Value 3 max KOH/g
Vapor Pressure 0.049 mmHg @ 25 °C
Flash Point TCC Value 101.11 °C TCC
logP (o/w) 2.539 est
Solubility
alcohol Yes
water, 284.5 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
floral, fruity, pear, tropical, passion fruit, blackberry, raspberry, currant bud black currant bud
Odor strength high , recommend smelling in a 0.10 % solution or less
Substantivity 181 hour(s) at 100.00 %
Luebke, William tgsc, (2017) At 0.10 % in dipropylene glycol. floral fruity pear tropical passion fruit blackberry raspberry black currant bud
Flavor Type: Tropical
sulfurous, fruit tropical fruit, passion fruit, currant bud black currant bud, roasted, meaty, onion, durian
Luebke, William tgsc, (2017) Sulfurous tropical fruit passion fruit black currant bud roasted meaty onion durian
Use: tropical fruits at 0.5-1ppm; and for roasted savory notes in chicken, pork. Boiling point 240 °C. Flash point 73 °C. The impurities are believed to be:- 3-mercaptohexan-1-ol (3-Thiohexanol, Fema 3850 and 3-acetylthiohexyl acetate (Fema 3816). Tropical
Useful in: fruity citrus, fruity yellow, fruity tropical. Tropical fruit, passion fruit, black currant, roasted meat
Useful in: allium, meat, citrus, yellow fruit, tropical fruit Sulfurous, Tropical Fruits, Onion, Durian

Occurrences

Potential Uses

Applications
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:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 3-mercaptohexyl acetate usage levels up to:
0.1000 % in the fragrance concentrate.
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: 0.010000.10000
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: 0.000100.00100
jams / jellies: --
meat products: --
milk products: 0.010000.10000
nut products: --
other grains: --
poultry: --
processed fruits: 0.010000.05000
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 Substance Registry Services (TSCA):136954-20-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :518810
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-sulfanylhexyl acetate
Chemidplus:0136954206