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2-mercapto-4-heptanol
()-2-mercaptoheptan-4-ol

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CAS Number: 1006684-20-3
Molecular Weight:148.26872000
Formula:C7 H16 O S
EFSA/JECFA Comments:Stereoisomeric composition to be specified. CASrn in Register does not specify stereoisomeric composition. Mixture of diastereoisomers: 25 % of each (EFFA, 2012j).
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
PubMed:Search
NCBI:Search
FLAVIS Number:12.305 (Old)
DG SANTE Food Flavourings:12.305 2-mercapto-4-heptanol
FEMA Number:4733 ()-2-mercaptoheptan-4-ol
FDA:No longer provide for the use of these seven synthetic flavoring substances
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.88800 to 1.00800 @ 25.00 °C.
Pounds per Gallon - (est).: 7.389 to 8.388
Refractive Index:1.47050 to 1.47450 @ 20.00 °C.
Soluble in:
 alcohol
 water, 400.5 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Flavor Type: fruity
">fruity tropical guava watercress vegetable
Taste Description: fruity tropical guava watercress vegetal
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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 2-mercapto-4-heptanol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 56 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
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: 26
 average usual ppmaverage maximum ppm
baked goods: 0.080000.60000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 0.100001.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: 0.060000.50000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.060000.50000
hard candy: 0.060000.50000
imitation dairy: --
instant coffee / tea: 0.060000.50000
jams / jellies: 0.050000.50000
meat products: 0.060000.50000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: 0.060000.50000
processed vegetables: 0.060000.50000
reconstituted vegetables: 0.060000.50000
seasonings / flavors: 0.060000.50000
snack foods: 0.060000.50000
soft candy: --
soups: 0.060000.50000
sugar substitutes: --
sweet sauces: 0.050000.50000
 
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): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.060000.50000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 0.230002.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.230002.00000
Confectionery (05.0): 0.060000.55000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.140001.10000
Meat and meat products, including poultry and game (08.0): 0.060000.50000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.230002.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.060000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100001.00000
 
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):

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

Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): 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
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
National Institute of Allergy and Infectious Diseases:Data
 
References:
Pubchem (cas):1006684-20-3
 
Other Information:
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
 
Potential Blenders and core components note
For Odor
acidic
2-
ethyl butyric acid
FL/FR
balsamic
linalyl cinnamate
FL/FR
floral
black
currant bud concrete
FL/FR
geranyl propionate
FL/FR
styralyl propionate
FL/FR
fruity
benzyl butyrate
FL/FR
methyl (Z)-5-octenoate
FL/FR
tropical thiazole
FL/FR
green
green note propionate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
marigold pot absolute
FL/FR
terpinyl propionate
FL/FR
herbal
2-
pentyl acetate
FL/FR
spicy
myrcene
FR
sulfurous
lychee mercaptan acetate
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
passiflora acetate
FL/FR
tropical
cis-
galbanum oxathiane
FL/FR
passiflora edulis fruit extract
FL/FR
psidium guajava fruit extract
FL/FR
waxy
ethyl nonanoate
FL/FR
heptyl octanoate
FL/FR
For Flavor
acidic
2-
ethyl butyric acid
FL/FR
alliaceous
tropical thiazole
FL/FR
citrus
styralyl propionate
FL/FR
dairy
methyl (Z)-5-octenoate
FL/FR
2-
pentyl acetate
FL/FR
ethereal
4-
hexen-3-one
FL
fruity
benzyl butyrate
FL/FR
black
currant bud concrete
FL/FR
tropical
fruit flavor
FL
2,4-
hexadien-1-ol
FL
kiwi flavor
FL
linalyl cinnamate
FL/FR
lychee flavor
FL
3-
mercaptohexyl hexanoate
FL
papaya guava flavor
FL
passion fruit distillates
FL
green
cis-
galbanum oxathiane
FL/FR
green note propionate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
marigold pot absolute
FL/FR
terpinyl propionate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
sulfurous
4-
methoxy-2-methyl butane thiol
FL/FR
tropical
3-
mercaptohexyl butyrate
FL
passiflora acetate
FL/FR
passiflora edulis fruit extract
FL/FR
psidium guajava fruit
FL
psidium guajava fruit extract
FL/FR
waxy
ethyl nonanoate
FL/FR
geranyl propionate
FL/FR
heptyl octanoate
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
(±)-2-mercaptoheptan-4-ol
4-heptanol, 2-mercapto-
2-sulfanyl-4-heptanol
2-sulfanylheptan-4-ol
2-thioheptan-4-ol
 
 
Notes:
None found
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