EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

(S)-1-methoxy-3-heptane thiol
aruscol (Firmenich)

Supplier Sponsors

CAS Number: 400052-49-5Picture of molecule3D/inchi
FDA UNII:7QSJ4T5U48
Nikkaji Web:J1.771.702B
XlogP3-AA:2.60 (est)
Molecular Weight:162.29566000
Formula:C8 H18 O S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
(Flavour Industry, 2007a; EFFA, 2011b).
Category:flavor and fragrance 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:1671 (S)-1-methoxy-3-heptanethiol
FLAVIS Number:12.276 (Old)
DG SANTE Food Flavourings:12.276 (S)-1-methoxy-3-heptanethiol
FEMA Number:4162 (S1)-methoxy-3-heptanethiol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):400052-49-5 ; (S1)-METHOXY-3-HEPTANETHIOL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.90100 to 0.90800 @ 25.00 °C.
Pounds per Gallon - (est).: 7.497 to 7.555
Refractive Index:1.45600 to 1.45700 @ 20.00 °C.
Boiling Point: 203.00 to 204.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.400000 mmHg @ 25.00 °C. (est)
Flash Point: 173.00 °F. TCC ( 78.20 °C. ) (est)
logP (o/w): 2.810 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 230.2 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous currant bud black currant bud green tropical fruit tropical fruit
Odor Description:at 0.10 % in dipropylene glycol. sulfurous black currant green tropical fruit
Flavor Type: berry
berry fruity juicy tropical fresh
Taste Description: berry fruity juicy tropical fresh
Odor and/or flavor descriptions from others (if found).
Firmenich
ARUSCOL® TRIAC Kosher, Halal
Taste Description:Fruity, sulfury, fermented, typical of passion fruit
ARUSCOL® TRIAC is absolutely key for passion fruit and tropical fruit tonalities. It also brings authenticity to a wide range of fruit flavors, especially grapefruit.
 
Cosmetic Information:
None found
 
Suppliers:
Firmenich
ARUSCOL® TRIAC
Kosher, Halal
Flavor: Fruity, sulfury, fermented, typical of passion fruit
ARUSCOL® TRIAC is absolutely key for passion fruit and tropical fruit tonalities. It also brings authenticity to a wide range of fruit flavors, especially grapefruit.
Parchem
(S)-1-methoxy-3-heptane thiol
 
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: flavor and fragrance agents
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 2.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1.9 (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: 22
 average usual ppmaverage maximum ppm
baked goods: 0.300000.50000
beverages(nonalcoholic): 0.005000.01000
beverages(alcoholic): 0.005000.01000
breakfast cereal: 0.300000.50000
cheese: --
chewing gum: 0.200000.50000
condiments / relishes: --
confectionery froastings: 0.050000.10000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.200000.40000
fruit ices: 0.100000.30000
gelatins / puddings: 0.100000.20000
granulated sugar: --
gravies: --
hard candy: 0.100000.30000
imitation dairy: --
instant coffee / tea: 0.100000.30000
jams / jellies: 0.050000.10000
meat products: 0.200000.50000
milk products: 0.200000.40000
nut products: --
other grains: --
poultry: --
processed fruits: 0.100000.30000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.100000.30000
soups: --
sugar substitutes: --
sweet sauces: 0.050000.10000
 
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): 0.001000.01000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.010000.10000
Edible ices, including sherbet and sorbet (03.0): 0.001000.01000
Processed fruit (04.1): 0.001000.01000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.001000.01000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.002000.02000
Bakery wares (07.0): 0.002000.02000
Meat and meat products, including poultry and game (08.0): 0.002000.02000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.002000.02000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.003000.03000
Foodstuffs intended for particular nutritional uses (13.0): 0.003000.03000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.001000.00500
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.005000.05000
Ready-to-eat savouries (15.0): 0.001000.01000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.001000.01000
 
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 :12009861
National Institute of Allergy and Infectious Diseases:Data
(3S)-1-methoxyheptane-3-thiol
Chemidplus:0400052495
 
References:
Leffingwell:Chirality or Article
 (3S)-1-methoxyheptane-3-thiol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):12009861
Pubchem (sid):163642314
 
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):HMDB32380
FooDB:FDB009799
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
lowbush
blueberries
CS
2-
ethyl-N-methyl-N-(3-methyl phenyl) butyramide
FR
raspberry distillates
FL/FR
acidic
acidic
2-
methyl-2-pentenoic acid
FL/FR
balsamic
ethyl cinnamate
FL/FR
berry
blackberry infusions
FL/FR
blueberry infusions
FL/FR
black
currant infusions
FL/FR
raspberry essence
FL/FR
raspberry infusions
FL/FR
rubus fruticosus fruit extract
FL/FR
caramellic
maltol
FL/FR
chemical
propyl propionate
FL/FR
citrus
grapefruit mercaptan
FL/FR
sweet
orange peel oil c.p. brazil
FL/FR
valencene
FL/FR
ethereal
iso
propyl formate
FL/FR
fatty
allyl octanoate
FL/FR
floral
boronia concrete
FL/FR
cassis specialty
FR
citronellyl butyrate
FL/FR
cyclamen homoaldehyde
FR
dihydrolinalool
FL/FR
dimethyl benzyl carbinyl propionate
FR
gardenia absolute
FR
gardenia fragrance
FR
gardenia specialty
FR
greenhouse fragrance
FR
heliotropyl acetate
FL/FR
(E)-beta-
ionone
FL/FR
alpha-
ionone
FL/FR
beta-
irone
FL/FR
calla
lily fragrance
FR
lily propanol
FR
methoxymelonal
FL/FR
methyl dihydrojasmonate
FL/FR
alpha-iso
methyl ionone (70% min.)
FL/FR
alpha-iso
methyl ionone (80% min.)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
petitgrain oil fractions
FR
phenethyl butyrate
FL/FR
fruity
apple ketal
FL/FR
banana fragrance
FR
blueberry essence
FL/FR
boysenberry essence
FL/FR
butyl anthranilate
FL/FR
butyl isobutyrate
FL/FR
citronellyl isobutyrate
FL/FR
black
currant essence
FL/FR
red
currant essence
FL/FR
cyclohexyl carboxylic acid
FL/FR
ethyl 2-methyl butyrate
FL/FR
ethyl 2-octenoate
FL/FR
ethyl alpha-ethyl-beta-methyl-beta-phenyl glycidate
FL/FR
filbert hexenone
FL/FR
grape butyrate
FL/FR
(E)-2-
hexen-1-ol
FL/FR
(Z)-3-
hexen-1-yl anthranilate
FL/FR
juicy fruit fragrance
FR
lippia javanica leaf oil
FR
lychee fragrance
FR
maltyl acetate
FL/FR
maltyl butyrate
FL/FR
mango fragrance
FR
mango specialty
FR
methyl isobutyrate
FL/FR
neryl isobutyrate
FL/FR
octyl propionate
FL/FR
osmanthus flower absolute
FL/FR
propyl hexanoate
FL/FR
iso
propyl propionate
FL/FR
red
raspberry essence
FL/FR
black
raspberry essence
FL/FR
ribes nigrum fruit extract
FL/FR
ribes rubrum fruit extract
FL/FR
sambucus canadensis fruit absolute
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
strawberry infusions
FL/FR
green
ethyl (E)-2-hexenoate
FL/FR
green cyclopropionate
FR
(Z)-3-
hepten-1-yl acetate
FL/FR
(Z)-3-
hexen-1-yl valerate
FL/FR
styralyl acetate
FL/FR
herbal
2-
pentyl acetate
FL/FR
melon
(Z)-6-
nonen-1-yl acetate
FL/FR
powdery
(E)-alpha-
methyl ionone (74-80%)
FL/FR
soapy
ambrettolide
FL/FR
sulfurous
grapefruit menthane
FL/FR
lychee mercaptan acetate
FL/FR
mango thiol
FL/FR
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
tropical
ethyl (Z)-3-hexenoate
FL/FR
2-
tropical oxathiane
FL/FR
waxy
allyl nonanoate
FL/FR
For Flavor
No flavor group found for these
boronia concrete
FL/FR
ethyl (Z)-3-hexenoate
FL/FR
(Z)-3-
hepten-1-yl acetate
FL/FR
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
2-
tropical oxathiane
FL/FR
acai fruit juice concentrate
FL
balsamic
balsamic
ethyl cinnamate
FL/FR
berry
acai fruit concentrate
FL
berries & cream flavor
FL
berry flavor
FL
red
berry flavor
FL
wild
berry flavor
FL
marion
berry flavor
FL
wild
blackberry flavor
FL
blackberry flavor
FL
blackberry infusions
FL/FR
blackberry raspberry flavor
FL
blueberry distillates
FL
blueberry enhancer
FL
blueberry essence
FL/FR
wild
blueberry flavor
FL
blueberry flavor
FL
blueberry infusions
FL/FR
blueberry juice concentrate
FL
blueberry puree
FL
blueberry puree concentrate
FL
boysenberry flavor
FL
red
currant flavor
FL
black
currant flavor
FL
black
currant infusions
FL/FR
black
currant juice concentrate
FL
gooseberry distillates
FL
gooseberry flavor
FL
huckleberry flavor
FL
maltyl acetate
FL/FR
maltyl butyrate
FL/FR
mulberry flavor
FL
prunus spinosa extract
FL
raspberry distillates
FL/FR
raspberry enhancer
FL
raspberry essence
FL/FR
black
raspberry flavor
FL
red
raspberry flavor
FL
raspberry flavor
FL
raspberry flavor for chocolate
FL
raspberry infusions
FL/FR
rubus fruticosus fruit extract
FL/FR
rubus fruticosus fruit juice
FL
rubus idaeus fruit extract
FL
sloeberry flavor
FL
blueberry
sour
blueberry flavor
FL
caramellic
maltol
FL/FR
chocolate
chocolate blueberry flavor
FL
citrus
grapefruit mercaptan
FL/FR
lime flavor
FL
3-
mercaptoheptyl acetate
FL
sweet
orange peel oil c.p. brazil
FL/FR
valencene
FL/FR
dairy
2-
pentyl acetate
FL/FR
estery
octyl propionate
FL/FR
ethereal
4-
hexen-3-one
FL
methyl isobutyrate
FL/FR
fatty
allyl octanoate
FL/FR
floral
dihydrolinalool
FL/FR
heliotropyl acetate
FL/FR
(Z)-3-
hexen-1-yl anthranilate
FL/FR
alpha-
ionone
FL/FR
beta-
irone
FL/FR
methyl dihydrojasmonate
FL/FR
alpha-iso
methyl ionone (70% min.)
FL/FR
(E)-alpha-
methyl ionone (74-80%)
FL/FR
alpha-iso
methyl ionone (80% min.)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
fruity
acai flavor
FL
acai fruit distillates
FL
acai pineapple flavor
FL
apple flavor
FL
apple juice flavor
FL
apple ketal
FL/FR
apple raspberry flavor
FL
apple strawberry flavor
FL
apricot berry flavor
FL
banana berry flavor
FL
banana blueberry flavor
FL
banana strawberry flavor
FL
tropical
berry flavor
FL
blueberry cream flavor
FL
blueberry pear flavor
FL
blueberry pomegranate flavor
FL
boysenberry essence
FL/FR
boysenberry puree
FL
boysenberry puree concentrate
FL
bumbleberry flavor
FL
butyl anthranilate
FL/FR
butyl isobutyrate
FL/FR
cherry almond flavor
FL
cherry apricot flavor
FL
cherry berry flavor
FL
cherry black currant flavor
FL
cherry blackberry flavor
FL
cherry distillates
FL
cherry flavor
FL
bing
cherry flavor
FL
black
cherry flavor
FL
citronellyl butyrate
FL/FR
citronellyl isobutyrate
FL/FR
black
currant essence
FL/FR
red
currant essence
FL/FR
currant flavor
FL
cyclohexyl carboxylic acid
FL/FR
ethyl (E)-2-hexenoate
FL/FR
ethyl (E)-2-methyl-2-pentenoate
FL
ethyl (E)-2-octenoate
FL
ethyl 2-methyl butyrate
FL/FR
ethyl 2-octenoate
FL/FR
ethyl alpha-ethyl-beta-methyl-beta-phenyl glycidate
FL/FR
filbert hexenone
FL/FR
kiwi flavor
FL
kumquat flavor
FL
lingonberry flavor
FL
methoxymelonal
FL/FR
neryl isobutyrate
FL/FR
(Z)-3-
nonen-1-yl acetate
FL
osmanthus flower absolute
FL/FR
passion fruit distillates
FL
peach flavor
FL
phenethyl butyrate
FL/FR
pomegranate distillates
FL
iso
propyl formate
FL/FR
propyl hexanoate
FL/FR
iso
propyl propionate
FL/FR
raspberry blackberry flavor
FL
black
raspberry currant flavor
FL
red
raspberry distillates
FL
black
raspberry essence
FL/FR
red
raspberry essence
FL/FR
black
raspberry juice concentrate
FL
red
raspberry juice concentrate
FL
red
raspberry puree
FL
black
raspberry puree
FL
black
raspberry puree concentrate
FL
red
raspberry puree concentrate
FL
ribes nigrum fruit extract
FL/FR
ribes rubrum fruit extract
FL/FR
sambucus canadensis fruit absolute
FL/FR
ripe
strawberry flavor
FL
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
strawberry infusions
FL/FR
styralyl acetate
FL/FR
tangerine maqui berry flavor
FL
green
grape butyrate
FL/FR
(E)-2-
hexen-1-ol
FL/FR
(Z)-3-
hexen-1-yl valerate
FL/FR
(Z)-6-
nonen-1-yl acetate
FL/FR
herbal
marion
blackberry distillates
FL
juicy
lychee mercaptan acetate
FL/FR
soapy
ambrettolide
FL/FR
sour
2-
methyl-2-pentenoic acid
FL/FR
sulfurous
grapefruit menthane
FL/FR
mango thiol
FL/FR
methyl 2-(methyl thio) butyrate
FL
tropical
propyl propionate
FL/FR
waxy
allyl nonanoate
FL/FR
woody
(E)-beta-
ionone
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 ruta chalepensis
Search Trop Picture
 sage clary sage
Search Trop Picture
 
Synonyms:
 aruscol (Firmenich)
3-heptanethiol, 1-methoxy-, (3S)-
(S1)-methoxy-3-heptane thiol
(S)-1-methoxy-3-heptanethiol
(S1)-methoxy-3-heptanethiol
(3S)-1-methoxyheptane-3-thiol
 

Articles:

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