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General Material Information

Preferred name 2-mercapto-4-heptanol
Trivial Name 2-sulfanylheptan-4-ol
Short Description (±)-2-mercaptoheptan-4-ol
Formula C7 H16 O S
CAS Number 1006684-20-3
FEMA Number 4733
Flavis Number 12.305
FDA UNII ZO97K19VRJ
xLogP3-AA 1.90 (est)
NMR Predictor External link
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
Synonyms
  • (±)-2-mercaptoheptan-4-ol
  • 4-heptanol, 2-mercapto-
  • 2-sulfanyl-4-heptanol
  • 2-sulfanylheptan-4-ol
  • 2-thioheptan-4-ol

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

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PhysChem Properties

Material listed in food chemical codex No
Molecular weight 148.26872253418
Specific gravity @ 25 °C
Pounds per Gallon 7.389 to 8.388
Refractive Index 1.4705 to 1.4745 @ 20 °C
Solubility
alcohol Yes
water, 400.5 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Flavor Type: Fruity
fruity, tropical, guava, watercress, vegetable
General comment Fruity tropical guava watercress vegetal

Safety Information

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
Click here to view publication 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
Chewing gum (05.3): --
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :122423543
National Institute of Allergy and Infectious Diseases:Data
2-sulfanylheptan-4-ol
Chemidplus:1006684203