3-mercaptoheptyl acetate
aruscolate (Firmenich)
 
Notes:
Used as a food additive [EAFUS]
  • Firmenich
    • Firmenich Inc.
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      We create perfumes and flavors for the World's most desirable brands.
      Firmenich is the largest privately-owned company in the perfume and flavor business. Swiss and family owned, we have created many of the world’s favorite perfumes for over 100 years and produced a number of the most well known flavors we enjoy each day.
      US Email: Fred Keifer
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      Product(s):
      911129 ARUSCOL® TRIAC Kosher, Halal for flavor

      ARUSCOLATE® does not present off notes usually associated with sulphur materials. It is perfect for peach, grapefruit, tropical fruits and berries. It provides a havier effect than ARUSCOL® TRIAC, impacting more on the body of the flavor than on the top notes.
       
       
  • Penta International
    • Penta International Corporation
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      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      13-15543 3-MERCAPTOHEPTYL ACETATE 1% IN TRIACETIN
       
  • Ernesto Ventós
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CAS Number: 548774-80-7Picture of molecule3D/inchi
FDA UNII: 4DR80W0YR1
XlogP3-AA: 2.60 (est)
Molecular Weight: 190.30586000
Formula: C9 H18 O2 S
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: Specifications (Flavour Industry, 2007j; EFFA, 2011k). Racemate (EFFA, 2010a).
Category: flavoring agents
 
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JECFA Food Flavoring: 1708  3-mercaptoheptyl acetate
DG SANTE Food Flavourings: 12.297  3-mercaptoheptyl acetate
FEMA Number: 4289 3-mercaptoheptyl acetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):548774-80-7 ; 3-MERCAPTOHEPTYL ACETATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 99.90 to 100.00 % 
Additional Assay Information: racemate
Food Chemicals Codex Listed: No
Specific Gravity: 0.98260 to 0.98300 @  25.00 °C.
Pounds per Gallon - (est).: 8.176 to  8.180
Refractive Index: 1.46050 to 1.46070 @  20.00 °C.
Boiling Point: 242.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.017000 mmHg @ 25.00 °C. (est)
Flash Point: 257.00 °F. TCC ( 125.00 °C. )
logP (o/w): 3.126 (est)
Soluble in:
 alcohol
 water
 water, 92.44 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor Type: sulfurous
 
 sulfurous  fruity  
Odor Description:
at 0.10 % in propylene glycol. 
sulfurous fruity
 
 
Flavor Type: citrus
 
 grapefruit  fruity  juicy  berry  tropical  tea  peach  
Taste Description:
grapefruit fruity juicy berry tropical tea peach
 
Odor and/or flavor descriptions from others (if found).
 
Firmenich
ARUSCOL® TRIAC Kosher, Halal for flavor
Taste Description: Fruity, sulfury, metallic, grapefruit and exotic notes
ARUSCOLATE® does not present off notes usually associated with sulphur materials. It is perfect for peach, grapefruit, tropical fruits and berries. It provides a havier effect than ARUSCOL® TRIAC, impacting more on the body of the flavor than on the top notes.
 
 
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Cosmetic Information:
None found
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Suppliers:
Ernesto Ventós
ARUSCOLATE 1 TRIAC 911129 FIRMENICH
Firmenich
ARUSCOL® TRIAC Kosher, Halal
for flavor
Flavor: Fruity, sulfury, metallic, grapefruit and exotic notes
ARUSCOLATE® does not present off notes usually associated with sulphur materials. It is perfect for peach, grapefruit, tropical fruits and berries. It provides a havier effect than ARUSCOL® TRIAC, impacting more on the body of the flavor than on the top notes.
Parchem
3-mercaptoheptyl acetate
Penta International
3-MERCAPTOHEPTYL ACETATE 1% IN TRIACETIN
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Safety Information:
 
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
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Safety in Use Information:
Category: flavoring agents
Recommendation for 3-mercaptoheptyl acetate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 19 (μg/person/day)
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per day)
Threshold of Concern:1800 (μg/person/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: 23
Click here to view publication 23
 average usual ppmaverage maximum ppm
baked goods: 3.000005.00000
beverages(nonalcoholic): 1.000003.00000
beverages(alcoholic): 5.0000010.00000
breakfast cereal: 2.000005.00000
cheese: --
chewing gum: 5.0000010.00000
condiments / relishes: --
confectionery froastings: 0.500002.00000
egg products: --
fats / oils: 2.000005.00000
fish products: --
frozen dairy: 2.000005.00000
fruit ices: --
gelatins / puddings: 2.000004.00000
granulated sugar: --
gravies: --
hard candy: 2.000004.00000
imitation dairy: 2.000004.00000
instant coffee / tea: 1.000004.00000
jams / jellies: 2.000005.00000
meat products: --
milk products: 0.500003.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 50.00000100.00000
snack foods: --
soft candy: 2.000004.00000
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): 0.010000.10000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100001.00000
Edible ices, including sherbet and sorbet (03.0): 0.010000.10000
Processed fruit (04.1): 0.010000.10000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.010000.10000
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.020000.20000
Bakery wares (07.0): 0.020000.20000
Meat and meat products, including poultry and game (08.0): 0.020000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.020000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.030000.30000
Foodstuffs intended for particular nutritional uses (13.0): 0.030000.30000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.010000.05000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.050000.50000
Ready-to-eat savouries (15.0): 0.010000.10000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.010000.10000
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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 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 91, Revision 1 (FGE.91Rev1): 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.08Rev3 (2011)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the 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.08Rev5 (2012)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
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 : 6430879
National Institute of Allergy and Infectious Diseases: Data
 3-sulfanylheptyl acetate
Chemidplus: 0548774807
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References:
Leffingwell: Chirality or Article
 3-sulfanylheptyl acetate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6430879
Pubchem (sid): 125694188
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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): HMDB32372
FooDB: FDB009789
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
balsamic
balsamic
 linalyl cinnamateFL/FR
citrus
sweet orange peel oil c.p. brazilFL/FR
 valenceneFL/FR
ethereal
2-methyl valeraldehydeFL/FR
isopropyl formateFL/FR
floral
alpha-ionolFL/FR
 lilac pentanolFL/FR
 methoxymelonalFL/FR
 phytolFL/FR
 berry pentadienoateFL/FR
isobutyl anthranilateFL/FR
 butyl anthranilateFL/FR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
(E)-2-hexen-1-olFL/FR
 methyl anthranilateFL/FR
 methyl isobutyrateFL/FR
 neryl isobutyrateFL/FR
 octyl propionateFL/FR
green
 ethyl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
 neryl butyrateFL/FR
herbal
 linalyl octanoateFL/FR
 blackberry thiophenoneFL/FR
 ethyl 2-mercaptopropionateFL/FR
 grapefruit menthaneFL/FR
 lychee mercaptan acetateFL/FR
(S)-1-methoxy-3-heptane thiolFL/FR
3-thiohexanolFL/FR
 
For Flavor
 
No flavor group found for these
isoamyl 3-methyl thiopropionateFL
 blackberry thiophenoneFL/FR
 ethyl 2-(methyl dithio) propionateFL
 ethyl 2-methyl-2-(methyl thio) propionateFL
 ethyl mercaptanFL
S-prenyl thioisobutyrateFL
S-prenyl thioisovalerateFL
 allyl thiohexanoateFL
3-mercapto-3-methyl-1-butyl acetateFL
berry
 berry colada flavorFL
citrus
 lime flavorFL
sweet orange peel oil c.p. brazilFL/FR
 valenceneFL/FR
estery
 octyl propionateFL/FR
ethereal
 methyl isobutyrateFL/FR
floral
 phytolFL/FR
fruity
 apple flavorFL
 apple grape flavorFL
 apple juice flavorFL
tropical berry flavorFL
 berry pentadienoateFL/FR
 blueberry pomegranate flavorFL
 bumbleberry flavorFL
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
(Z)-beta-damasconeFL/FR
(E)-beta-damasconeFL/FR
 ethyl (E)-2-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 fruit flavorFL
tropical fruit flavorFL
 kiwi flavorFL
 kumquat flavorFL
 lilac pentanolFL/FR
 linalyl cinnamateFL/FR
 linalyl octanoateFL/FR
3-mercaptohexyl hexanoateFL
 methionyl butyrateFL
(S)-1-methoxy-3-heptane thiolFL/FR
 methoxymelonalFL/FR
 methyl anthranilateFL/FR
 neryl isobutyrateFL/FR
 passion fruit distillatesFL
 peach flavorFL
isopropyl formateFL/FR
green
(E)-2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
 neryl butyrateFL/FR
juicy
 lychee mercaptan acetateFL/FR
onion
 ethyl 2-mercaptopropionateFL/FR
sulfurous
S-ethyl thioacetateFL
 grapefruit menthaneFL/FR
3-thiohexanolFL/FR
tropical
3-mercaptohexyl butyrateFL
vegetable
2-methyl valeraldehydeFL/FR
woody
alpha-ionolFL/FR
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 ruta chalepensis
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Synonyms:
 aruscolate (Firmenich)
1-heptanol, 3-mercapto-, acetate
3-mercaptoheptyl-acetate
3-sulfanyl heptyl acetate
3-sulfanylheptyl acetate
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