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3-mercaptoheptyl acetate
aruscolate (Firmenich)

Supplier Sponsors

Name:3-sulfanylheptyl acetate
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 or firefox)
EFSA/JECFA Comments:
Specifications (Flavour Industry, 2007j; EFFA, 2011k). Racemate (EFFA, 2010a).
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:1708 3-mercaptoheptyl acetate
FLAVIS Number:12.297 (Old)
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
 
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)
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous fruity
Odor Description:at 0.10 % in propylene glycol. sulfurous fruity
Flavor Type: citrus
grapefruit fruity juicy berry tropical
Taste Description: grapefruit fruity juicy berry tropical
Odor and/or flavor descriptions from others (if found).
Firmenich
ARUSCOL® TRIAC Kosher, Halal
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.
 
Cosmetic Information:
None found
 
Suppliers:
Firmenich
ARUSCOL® TRIAC
Kosher, Halal
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
 
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
 
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
 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
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
 
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

EPI System: View
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
 
References:
Leffingwell:Chirality or Article
 3-sulfanylheptyl acetate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6430879
Pubchem (sid):125694188
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
 
Potential Blenders and core components note
For Odor
balsamic
linalyl cinnamate
FL/FR
citrus
sweet
orange peel oil c.p. brazil
FL/FR
valencene
FL/FR
ethereal
2-
methyl valeraldehyde
FL/FR
iso
propyl formate
FL/FR
floral
alpha-
ionol
FL/FR
lilac pentanol
FL/FR
methoxymelonal
FL/FR
phytol
FL/FR
fruity
berry pentadienoate
FL/FR
iso
butyl anthranilate
FL/FR
butyl anthranilate
FL/FR
(Z)-beta-
damascone
FL/FR
(E)-beta-
damascone
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
(E)-2-
hexen-1-ol
FL/FR
methyl anthranilate
FL/FR
methyl isobutyrate
FL/FR
neryl isobutyrate
FL/FR
octyl propionate
FL/FR
green
ethyl (E)-2-hexenoate
FL/FR
(Z)-3-
hexen-1-yl valerate
FL/FR
neryl butyrate
FL/FR
herbal
linalyl octanoate
FL/FR
sulfurous
blackberry thiophenone
FL/FR
ethyl 2-mercaptopropionate
FL/FR
grapefruit menthane
FL/FR
lychee mercaptan acetate
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
3-
thiohexanol
FL/FR
For Flavor
No flavor group found for these
iso
amyl 3-methyl thiopropionate
FL
blackberry thiophenone
FL/FR
ethyl 2-(methyl dithio) propionate
FL
ethyl 2-methyl-2-(methyl thio) propionate
FL
ethyl mercaptan
FL
S-
prenyl thioisobutyrate
FL
S-
prenyl thioisovalerate
FL
allyl thiohexanoate
FL
3-
mercapto-3-methyl-1-butyl acetate
FL
berry
berry
berry colada flavor
FL
(S)-1-
methoxy-3-heptane thiol
FL/FR
citrus
lime flavor
FL
sweet
orange peel oil c.p. brazil
FL/FR
valencene
FL/FR
estery
octyl propionate
FL/FR
ethereal
methyl isobutyrate
FL/FR
floral
phytol
FL/FR
fruity
apple flavor
FL
apple grape flavor
FL
apple juice flavor
FL
tropical
berry flavor
FL
berry pentadienoate
FL/FR
blueberry pomegranate flavor
FL
bumbleberry flavor
FL
butyl anthranilate
FL/FR
iso
butyl anthranilate
FL/FR
(E)-beta-
damascone
FL/FR
(Z)-beta-
damascone
FL/FR
ethyl (E)-2-hexenoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
tropical
fruit flavor
FL
fruit flavor
FL
kiwi flavor
FL
kumquat flavor
FL
lilac pentanol
FL/FR
linalyl cinnamate
FL/FR
linalyl octanoate
FL/FR
3-
mercaptohexyl hexanoate
FL
methionyl butyrate
FL
methoxymelonal
FL/FR
methyl anthranilate
FL/FR
neryl isobutyrate
FL/FR
passion fruit distillates
FL
peach flavor
FL
iso
propyl formate
FL/FR
green
(E)-2-
hexen-1-ol
FL/FR
(Z)-3-
hexen-1-yl valerate
FL/FR
neryl butyrate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
onion
ethyl 2-mercaptopropionate
FL/FR
sulfurous
S-
ethyl thioacetate
FL
grapefruit menthane
FL/FR
3-
thiohexanol
FL/FR
tropical
3-
mercaptohexyl butyrate
FL
vegetable
2-
methyl valeraldehyde
FL/FR
woody
alpha-
ionol
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 ruta chalepensis
Search Trop Picture
 
Synonyms:
 aruscolate (Firmenich)
1-heptanol, 3-mercapto-, acetate
3-mercaptoheptyl-acetate
3-sulfanyl heptyl acetate
3-sulfanylheptyl acetate
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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