2-heptane thiol
2-heptanethiol
 
Notes:
Used as a food additive [EAFUS]
  • Advanced Biotech
    • Advanced Biotech. Inc.
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      A diverse range of products, all meeting our stringent commitment to quality.
      Advanced Biotech is a leading manufacturer and supplier of high-quality Natural flavoring ingredients & botanical extracts for the food/beverage, cosmetic and personal care industries. With over 25 years of experience working with Fermentation processing & botanical extracts, we can help develop new innovative and functional products for today‪s competitive marketplace. Our company prides itself in the ability to cater to our customer‪s specific needs while maintaining our focus on integrity, honesty and the commitment to high quality product standards. We proudly offer our quality Natural ingredients to companies around the world.
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      1736 2 HEPTANETHIOL 0.1% PG NATURAL
      SDS
       
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    • BOC Sciences
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      628-00-2 2-Heptanethiol
       
  • Endeavour Specialty Chemicals
    • Endeavour Specialty Chemicals Ltd
      Expertise in high impact aroma chemicals
      Endeavour Speciality Chemicals offers high-impact aroma chemicals, at small to medium scale.
      Speciality Chemical has more than 25 years experience of manufacturing high-impact aroma chemicals. With our core expertise in sulfur and heterocyclic chemistries, Endeavours products have applications in a range of industry sectors including flavours and fragrances, pharmaceutical research and material sciences. Endeavour also offer custom synthesis and contract manufacturing services at their UK manufacturing site.
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  • Excellentia International
    • Excellentia International
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      Exceptional quality and excellence in meeting our customers requirements.
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  • Penta International
    • Penta International Corporation
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      08-07575 2-HEPTANETHIOL
       
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CAS Number: 628-00-2Picture of molecule3D/inchi
FDA UNII: LD4W307RIH
Nikkaji Web: J96.093D
XlogP3: 3.30 (est)
Molecular Weight: 132.26952000
Formula: C7 H16 S
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Racemate (Flavour Industry, 2005h).
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
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1664  2-heptanethiol
DG SANTE Food Flavourings: 12.288  heptane-2-thiol
FEMA Number: 4128 2-heptanethiol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):628-00-2 ; 2-HEPTANETHIOL
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 98.00 to 100.00 % 
Additional Assay Information: racemate
Food Chemicals Codex Listed: No
Specific Gravity: 0.83200 to 0.83800 @  25.00 °C.
Pounds per Gallon - (est).: 6.923 to  6.973
Refractive Index: 1.44200 to 1.44800 @  25.00 °C.
Boiling Point: 98.00 to  99.00 °C. @ 103.00 mm Hg
Boiling Point: 164.00 °C. @ 760.00 mm Hg
Vapor Pressure: 2.471000 mmHg @ 25.00 °C. (est)
Flash Point: 109.00 °F. TCC ( 42.78 °C. )
logP (o/w): 3.833 (est)
Soluble in:
 alcohol
 water, slightly
 water, 68.87 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor Type: sulfurous
 
 pungent  sulfurous  sweaty  skunk  onion  vegetable  
Odor Description:
at 0.10 % in propylene glycol. 
pungent sulfurous sweaty skunky onion vegetable
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Advanced Biotech
2 HEPTANETHIOL 0.1% PG NATURAL
Axsyn
For experimental / research use only.
2-Heptanethiol
BOC Sciences
For experimental / research use only.
2-Heptanethiol
Endeavour Specialty Chemicals
2-Heptanethiol 98% F&F
Speciality Chemical Product Groups
Excellentia International
2-Heptanethiol Natural
Penta International
2-HEPTANETHIOL
R C Treatt & Co Ltd
2-Heptanethiol
Halal, Kosher
Odor: Sweaty,skunky,onion-like,vegetable-like
Robinson Brothers
2-Heptanethiol F&F
https://www.robinsonbrothers.uk/chemistry-competences
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Safety Information:
Preferred SDS: View
 
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 2-heptane thiol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1400 (μg/person/day)
NOEL (No Observed Effect Level): 0.56 (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
Click here to view publication 22
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 4.0000010.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 1.000005.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 1.000005.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
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): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): --
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): --
Meat and meat products, including poultry and game (08.0): 1.000005.00000
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): 1.000005.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 4.0000010.00000
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): --
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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,Ŗ-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 : 522071
National Institute of Allergy and Infectious Diseases: Data
 heptane-2-thiol
Chemidplus: 0000628002
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References:
Leffingwell: Chirality or Article
 heptane-2-thiol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 522071
Pubchem (sid): 135354122
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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): HMDB32303
FooDB: FDB009547
Export Tariff Code: 2930.90.9999
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
 
For Flavor
 
No flavor group found for these
 methyl butyl sulfideFL
 prenyl mercaptanFL
alliaceous
2-methyl thioacetaldehydeFL
sulfurous
 methyl 2-methyl-3-furyl disulfideFL
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 pepper bell pepper fruit
Search Trop  Picture
 pepper red pepper
Search  PMC Picture
 rambutan fruit
Search  PMC Picture
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Synonyms:
 diisoheptyl sulfide
(±)-2-heptane thiol
 heptane-2-thiol
(±)-2-heptanethiol
2-heptanethiol
(1-methyl hexyl) sulfide
(1-methylhexyl) sulfide
 sulfide, (1-methylhexyl)-
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Articles:
PubMed: Surface-enhanced Raman spectroscopy for detection of toxic amyloid ő≤ oligomers adsorbed on self-assembled monolayers.
PubMed: Volatile and capsaicinoid composition of ají (Capsicum baccatum) and rocoto (Capsicum pubescens), two Andean species of chile peppers.
PubMed: New volatile sulfur-containing constituents in a simultaneous distillation-extraction extract of red bell peppers (Capsicum annuum).
PubMed: Identification and synthesis of 2-heptanethiol, a new flavor compound found in bell peppers.
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