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

heptyl mercaptan
heptane-1-thiol

Supplier Sponsors

Name:heptane-1-thiol
CAS Number: 1639-09-4Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:216-678-8
FDA UNII:380ZE61GR2
Nikkaji Web:J21.665H
Beilstein Number:1731687
MDL:MFCD00004911
CoE Number:11485
XlogP3:3.90 (est)
Molecular Weight:132.26952000
Formula:C7 H16 S
NMR Predictor:Predict (works with chrome or firefox)
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:1663 heptane-1-thiol
FLAVIS Number:12.130 (Old)
DG SANTE Food Flavourings:12.130 heptane-1-thiol
FEMA Number:4259 heptane-1-thiol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: HEPTANE-1-THIOL
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.84000 to 0.84600 @ 25.00 °C.
Pounds per Gallon - (est).: 6.990 to 7.040
Refractive Index:1.49700 to 1.50300 @ 20.00 °C.
Boiling Point: 175.00 °C. @ 765.00 mm Hg
Boiling Point: 57.00 to 58.00 °C. @ 10.00 mm Hg
Vapor Pressure:1.467000 mm/Hg @ 25.00 °C. (est)
Flash Point: 115.00 °F. TCC ( 46.11 °C. )
logP (o/w): 3.989 (est)
Soluble in:
 alcohol
 water, 59.6 mg/L @ 25 °C (est)
 water, 9.26 mg/L @ 20 °C (exp)
Insoluble in:
 water
Similar Items:note
allyl mercaptan
amyl mercaptan
isoamyl mercaptan
sec-amyl mercaptan
tert-amyl mercaptan
benzyl mercaptan
buchu mercaptan
butyl mercaptan
isobutyl mercaptan
tert-butyl mercaptan
cetyl mercaptan
cyclohexyl mercaptan
cyclopentyl mercaptan
decyl mercaptan
dodecyl mercaptan
2-ethyl hexyl mercaptan
ethyl mercaptan
ethylene mercaptan
furfuryl mercaptan
grapefruit mercaptan
hexyl mercaptan
methyl mercaptan
2-naphthyl mercaptan
nonyl mercaptan
octyl mercaptan
peach mercaptan
1-phenethyl mercaptan
2-phenethyl mercaptan
phenyl mercaptan
prenyl mercaptan
propyl mercaptan
isopropyl mercaptan
2-thienyl mercaptan
3-thienyl mercaptan
tridecyl mercaptan
undecyl mercaptan
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous onion
Odor Description:at 0.10 % in propylene glycol. sulfurous onion
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
N-Heptanthiol
EMD Millipore
For experimental / research use only.
1-Heptanethiol
Endeavour Specialty Chemicals
1-Heptanethiol
Speciality Chemical Product Groups
M&U International
1-HEPTANETHIOL, Kosher
Penta International
HEPTANE-1-THIOL
Robinson Brothers
1-Heptanethiol F&F
https://www.robinsonbrothers.uk/chemistry-competences
Santa Cruz Biotechnology
For experimental / research use only.
1-Heptanethiol
Sigma-Aldrich
1-Heptanethiol, 98%
Certified Food Grade Products
TCI AMERICA
For experimental / research use only.
1-Heptanethiol >96.0%(GC)
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
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:
intraperitoneal-mouse LD50 200 mg/kg
National Technical Information Service. Vol. AD277-689

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for heptyl mercaptan usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.037 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 78 (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: 23
 average usual ppmaverage maximum ppm
baked goods: 0.200001.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: 0.100000.50000
cheese: 0.200001.00000
chewing gum: --
condiments / relishes: 0.100000.50000
confectionery froastings: 0.200001.00000
egg products: --
fats / oils: 0.100000.50000
fish products: 0.100000.20000
frozen dairy: 0.200001.00000
fruit ices: 0.200001.00000
gelatins / puddings: 0.200001.00000
granulated sugar: --
gravies: 0.100000.50000
hard candy: 0.200001.00000
imitation dairy: 0.200001.00000
instant coffee / tea: --
jams / jellies: --
meat products: 0.100000.20000
milk products: 0.200001.00000
nut products: --
other grains: 0.100000.50000
poultry: 0.100000.20000
processed fruits: 0.200001.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.100000.50000
snack foods: 0.400002.00000
soft candy: 0.200001.00000
soups: 0.100000.50000
sugar substitutes: --
sweet sauces: 0.100000.50000
 
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): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000
 
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
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
EPA Substance Registry Services (TSCA):1639-09-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :15422
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3336
WGK Germany:3
heptane-1-thiol
Chemidplus:0001639094
EPA/NOAA CAMEO:hazardous materials
RTECS:1639-09-4
 
References:
 heptane-1-thiol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):15422
Pubchem (sid):134980192
Pherobase:View
 
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 Everything Added to Food in the United States (EAFUS):View
HMDB (The Human Metabolome Database):HMDB32304
FooDB:FDB009548
Export Tariff Code:2930.90.9190
Haz-Map:View
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
citrus
grapefruit mercaptan
FL/FR
sulfurous
dimethyl sulfide
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
3-(
methyl thio) hexanol
FL/FR
For Flavor
No flavor group found for these
2,3,5-
trithiahexane
FL
alliaceous
alliaceous
benzyl mercaptan
FL
1,3-
butane dithiol
FL
3-
mercapto-2-methyl pentanol
FL
citrus
grapefruit mercaptan
FL/FR
meaty
bis(2-
methyl-3-furyl) disulfide
FL
metallic
3-(
methyl thio) hexanol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
methionol
FL
methyl propyl disulfide
FL
methyl propyl trisulfide
FL
sulfurous
allyl sulfide
FL
dimethyl sulfide
FL/FR
3-
mercapto-2-methyl pentanal
FL
 
Potential Uses:
FLonion
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
1-heptane thiol
 heptane-1-thiol
 heptanethiol
1-heptanethiol
N-heptanethiol
N-heptanthiol
N-heptyl mercaptan
 heptyl thiol
N-heptylmercaptan
 heptylthiol
 mercaptan C7
1-mercaptoheptane
 

Articles:

PubMed:Negative differential resistance by molecular resonant tunneling between neutral tribenzosubporphine anchored to a Au(111) surface and tribenzosubporphine cation adsorbed on to a tungsten tip.
PubMed:Cys-X scanning for expansion of active-site residues and modulation of catalytic functions in a glutathione transferase.
PubMed:Efficiency enhancement of methanol/ethanol oxidation reactions on Pt nanoparticles prepared using a new surfactant, 1,1-dimethyl heptanethiol.
PubMed:Olfactory perception of cysteine-S-conjugates from fruits and vegetables.
PubMed:Thiol activation of a model O2-aryl diazeniumdiolate prodrug in phospholipid vesicle media.
PubMed:Site-directed mutagenesis of conserved cysteine residues in NqrD and NqrE subunits of Na+-translocating NADH:quinone oxidoreductase.
PubMed:Temperature modulated drug permeation through liquid crystal embedded cellulose membranes.
PubMed:Chemo-enzymatic preparation of copolymeric polythioesters containing branched-chain thioether groups.
PubMed:Thermoresponsive drug delivery using liquid crystal-embedded cellulose nitrate membranes.
PubMed:Mechanism of oxidation of inorganic sulfur compounds by thiosulfate-grown Thiobacillus thiooxidans.
PubMed:Reduced sulfur compound oxidation by Thiobacillus caldus.
PubMed:Introduction of unnatural amino acids into chalcone isomerase.
PubMed:Effect of Cd2+ on phosphate uptake by cadmium-resistant and cadmium-sensitive Staphylococcus aureus.
PubMed:Nonpolar interactions in the modification of an essential sulfhydryl of sorbitol dehydrogenase by N-alkylmaleimides.
PubMed:Antitumor activity of alkyldisulfide derivatives of 6 mercaptopurines against L-1210 leukemia.
PubMed:Simultaneous inactivation of the catalytic activities of yeast glutathione reductase by N-alkylmaleimides.
PubMed:The preparation of three fluorescence-labeled derivatives of testosterone.
PubMed:Hydrogenase activity and the H2-fumarate electron transport system in Bacteroides fragilis.
PubMed:The respiratory metabolism of Mycobacterium lepraemurium.
PubMed:Inhibition of multiplication of Mycobacterium leprae by several antithyroid drugs.
PubMed:Nature of the specificity of alcohol coupling to L-alanine transport into isolated membrane vesicles of a marine pseudomonad.
 
Notes:
Used as a food additive [EAFUS]
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