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

2-heptane thiol
2-heptanethiol

Supplier Sponsors

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
JECFA Food Flavoring:1664 2-heptanethiol
FLAVIS Number:12.288 (Old)
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
 
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)
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
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).
 
Cosmetic Information:
None found
 
Suppliers:
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
 
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-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
 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): --
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): --
 
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 :522071
National Institute of Allergy and Infectious Diseases:Data
heptane-2-thiol
Chemidplus:0000628002
 
References:
Leffingwell:Chirality or Article
 heptane-2-thiol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):522071
Pubchem (sid):135354122
 
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):HMDB32303
FooDB:FDB009547
Export Tariff Code:2930.90.9999
Haz-Map:View
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
For Flavor
No flavor group found for these
methyl butyl sulfide
FL
prenyl mercaptan
FL
alliaceous
alliaceous
2-
methyl thioacetaldehyde
FL
sulfurous
methyl 2-methyl-3-furyl disulfide
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 pepper bell pepper fruit
Search Trop Picture
 pepper red pepper
Search PMC Picture
 rambutan fruit
Search PMC Picture
 
Synonyms:
 diisoheptyl sulfide
(±)-2-heptane thiol
 heptane-2-thiol
(±)-2-heptanethiol
2-heptanethiol
(1-methyl hexyl) sulfide
(1-methylhexyl) sulfide
 sulfide, (1-methylhexyl)-
 

Articles:

PubMed:Surface-enhanced Raman spectroscopy for detection of toxic amyloid β 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.
 
Notes:
Used as a food additive [EAFUS]
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