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    General Material Information
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mango thiol

Chemical Structure

General Material Information

Preferred name mango thiol
Trivial Name 2,6,6-Trimethylbicyclo[3.1.1]heptane-2-thiol
Short Description 2,3 or 10-mercaptopinane
Formula C10 H18 S
CAS Number 23832-18-0
FEMA Number 3503
ECHA Number 245-900-6
FDA UNII X21X7U473C
Nikkaji Number J50.533A
Beilstein Number 4952941
MDL MFCD00213571
COE Number 2332
xLogP3-AA 3.10 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 520 2,3 or 10-mercaptopinane
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 977136-05-2 ; 2,3 OR 10-MERCAPTOPINANE
Synonyms
  • bicyclo[3.1.1]heptane-2-thiol, 2,6,6-trimethyl-
  • 2-mercaptopinane
  • 2-,3-and 10-mercaptopinane
  • 2-,3-,10-mercaptopinane
  • 2,(3),(10)- mercaptopinane
  • 2,3 or 10-mercaptopinane
  • 2,3-or 10-mercaptopinane
  • 2,3,10-mercaptopinane
  • 2,3(10)- mercaptopinane
  • pinane thiol
  • 2-pinane thiol
  • pinane, 2-mercapto-
  • 2-pinanethiol
  • pinanyl mercaptan
  • pinanylmercaptan
  • 2,6,6-trimethyl bicyclo(3.1.1)heptane-2-thiol
  • 2,6,6-trimethylbicyclo(3.1.1)heptane-2-thiol
  • 2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
  • 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
  • 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
  • 2-Pinanethiol
  • 2,6,6-Trimethylbicyclo[3.1.1]heptane-2-thiol
  • NSC 76099
  • 2-Mercaptopinane

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

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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):HMDB32377
FooDB:FDB009794
ChemSpider:View
FAO:2, 3, and 10-Mercaptopinane

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 170.31846618652
Specific gravity @ 25 °C
Pounds per Gallon 8.155 to 8.221
Refractive Index 1.511 to 1.517 @ 20 °C
Boiling Point 258 to 259°C @ 760 mm Hg
Vapor Pressure 0.32 mmHg @ 25 °C
Vapor Density 5.8
Flash Point TCC Value 97.78 °C TCC
logP (o/w) 4.272 est
Solubility
alcohol Yes
water, 14.1 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, green, tropical, terpenic, woody, berry, seedy, buchu, weedy, cooling
General comment At 0.10 % in dipropylene glycol. sulfury green tropical terpene woody berry seedy buchu
Mosciano, Gerard P&F 18, No. 2, 38, (1993) Sulfureous, green, tropical, terpy and weedy, cooling, berry and seedy, buchu-like
Flavor Type: Sulfurous
sulfurous, metallic, tropical, woody, fresh, green, cooling
Mosciano, Gerard P&F 18, No. 2, 38, (1993) Sulfureous, metallic, tropical, woody, fresh, green, cooling
General comment Sulfury metallic tropical woody fresh green cooling

Potential Uses

Applications
Odor purposes Currant black currant, Guava, Mango, Peach, Raspberry
Flavoring purposes Fruit tropical fruit

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
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 37/39 - Wear suitable 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:
intravenous-mouse LD50 100 mg/kg
U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00420

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for mango thiol usage levels up to:
0.0500 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.037 (μg/capita/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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -0.03000
beverages(nonalcoholic): -0.03000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -0.03000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.02000
fruit ices: -0.02000
gelatins / puddings: -0.01000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): 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 8, Revision 3 (FGE.08Rev3): 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 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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):23832-18-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :90984
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
Chemidplus:0023832180
RTECS:TK4575000 for cas# 23832-18-0