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3-pentane thiol
3-pentanethiol

Sponsors

CAS Number: 616-31-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 210-476-3
FDA UNII: 43Q9692OIT
Nikkaji Web: J100.768H
XlogP3-AA: 2.40 (est)
Molecular Weight: 104.21564000
Formula: C5 H12 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
JECFA Food Flavoring: 2083 3-pentanethiol
Flavis Number: 12.303 (Old)
DG SANTE Food Flavourings: 12.303 3-pentanethiol
FEMA Number: 4694 3-pentanethiol
FDA Mainterm: 3-PENTANETHIOL
 
Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity: 0.82400 to 0.83600 25.00 °C.
Pounds per Gallon - (est).: 6.857 to 6.956
Specific Gravity: 0.82500 to 0.83000 @ 20.00 °C.
Pounds per Gallon - est.: 6.873 to 6.914
Refractive Index: 1.44400 to 1.44800 @ 20.00 °C.
Boiling Point: 112.00 to 113.00 °C. @ 760.00 mm Hg
Vapor Pressure: 35.006001 mm/Hg @ 25.00 °C. (est)
Flash Point: 59.00 °F. TCC ( 15.00 °C. ) (est)
logP (o/w): 2.814 (est)
Soluble in:
 alcohol
 water, 599.2 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 sulfurous gassy durian fruity roasted savory
Odor Description:
at 0.10 % in propylene glycol.
sulfurous gassy durian fruity roasted savory
Flavor Type: sulfurous
 meaty brothy
Taste Description:
meaty brothy
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
3-pentane thiol
Robinson Brothers
Pentane-3-thiol F&F
https://www.robinsonbrothers.uk/chemistry-competences
Treatt
3-Pentanethiol 1% in TEC
Kosher
Treatt
3-Pentanethiol
Kosher
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 3-pentane thiol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.03 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3.5 (μg/person/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: 25
 average usual ppmaverage maximum ppm
baked goods: 0.010000.10000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 0.010000.10000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.010000.10000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.010000.10000
milk products: --
nut products: --
other grains: --
poultry: 0.010000.10000
processed fruits: --
processed vegetables: 0.020000.10000
reconstituted vegetables: --
seasonings / flavors: 0.010000.10000
snack foods: 0.010000.10000
soft candy: --
soups: 0.010000.10000
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): 0.020000.10000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.020000.10000
Confectionery (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.020000.20000
Meat and meat products, including poultry and game (08.0): 0.020000.20000
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): 0.020000.20000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): 0.020000.20000
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):
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
Laboratory Chemical Safety Summary : 69220
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 pentane-3-thiol
Chemidplus: 0000616319
 
References:
 pentane-3-thiol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 69220
Pubchem (sid): 135026118
 
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): Search
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
 
Potential Blenders and core components note
For Odor
For Flavor
meaty
beef broth flavor
FL
chicken bone extract
FL
chicken extract
FL
meat broth concentrates
FL
bis(2-
methyl-3-furyl) disulfide
FL
2-
methyl-3-tetrahydrofuran thiol
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other): note
 guava fruit - up to 0.05 mg/kg
Search Trop Picture
 
Synonyms:
1-ethylpropyl hydrosulfide
3-mercaptopentane
 pentane-3-thiol
3-pentanethiol
3-pentyl mercaptan
 
 
Notes:
None found
 
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