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

mango thiol
2,3 or 10-mercaptopinane

Sponsors

Name:2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
CAS Number: 23832-18-0Picture of molecule3D/inchi
% from:31.00%
ECHA EINECS - REACH Pre-Reg:245-900-6
FDA UNII:X21X7U473C
Nikkaji Web:J50.533A
Beilstein Number:4952941
MDL:MFCD00213571
CoE Number:2332
XlogP3-AA:3.10 (est)
Molecular Weight:170.31846000
Formula:C10 H18 S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Also(can) Contains:10-mercaptopinane 54.00%
 3-mercaptopinane 10.00%
EFSA/JECFA Comments:
Mixture of isomers (about 54 % of 10-isomer, about 31 % of 2-isomer, about 10 % of 3-isomer). (JECFA)
Category:flavor and fragrance 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:520 2,3 or 10-mercaptopinane
FLAVIS Number:12.035 (Old)
DG SANTE Food Flavourings:12.035 2-,3- and 10-mercaptopinane
FEMA Number:3503 2,3 or 10-mercaptopinane
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 2,3 OR 10-MERCAPTOPINANE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:0.98000 to 0.98800 @ 25.00 °C.
Pounds per Gallon - (est).: 8.155 to 8.221
Refractive Index:1.51100 to 1.51700 @ 20.00 °C.
Boiling Point: 142.00 °C. @ 20.00 mm Hg
Boiling Point: 258.00 to 259.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.320000 mm/Hg @ 25.00 °C. (est)
Vapor Density:5.8 ( Air = 1 )
Flash Point: 208.00 °F. TCC ( 97.78 °C. )
logP (o/w): 4.272 (est)
Soluble in:
 alcohol
 water, 14.1 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 green tropical terpenic woody berry seedy buchu
Odor Description:at 0.10 % in dipropylene glycol. sulfury green tropical terpene woody berry seedy buchu
sulfurous green tropical terpenic weedy cooling berry seedy buchu
Odor Description:Sulfureous, green, tropical, terpy and weedy, cooling, berry and seedy, buchu-like
Mosciano, Gerard P&F 18, No. 2, 38, (1993)
Flavor Type: sulfurous
sulfurous metallic tropical woody fresh green cooling
Taste Description: Sulfureous, metallic, tropical, woody, fresh, green, cooling
Mosciano, Gerard P&F 18, No. 2, 38, (1993)
Odor and/or flavor descriptions from others (if found).
Frutarom
2,(3),(10)-MERCAPTOPINANE
Odor Description:Green, Terpinic, Woody
Suggested Uses: Blackcurrant, Mango, Peach, Soft Fruits, Tea, Tobacco, Tropical Fruits
Taste Description:sulfury metallic tropical woody fresh green cooling
Sigma-Aldrich
2-,3-,10-Mercaptopinane, mixture of isomers, FG
Odor Description:grapefruit; citrus; sulfurous
Taste Description:sulfury metallic tropical woody fresh green cooling
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-,3-,10-Mercaptopinane, mixture of isomers
Charkit Chemical
MERCAPTOPINANE, 2,(3),(10)- M0150 FEMA 3503
Frutarom
2,(3),(10)-MERCAPTOPINANE
Odor: Green, Terpinic, Woody
Use: Suggested Uses: Blackcurrant, Mango, Peach, Soft Fruits, Tea, Tobacco, Tropical Fruits
Penta International
2,3,10-MERCAPTOPINANE, Kosher
Sigma-Aldrich
2-,3-,10-Mercaptopinane, mixture of isomers, FG
Odor: grapefruit; citrus; sulfurous
Certified Food Grade Products
Synerzine
2,3-or 10-Mercaptopinane
Taytonn
2,(3),(10)-Mercaptopinane
Odor: Woody, Green, Terpinic
 
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
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
 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
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
 
References:
 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:23832-18-0
Pubchem (cid):90984
Pubchem (sid):135047579
 
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):HMDB32377
FooDB:FDB009794
ChemSpider:View
FAO:2, 3, and 10-Mercaptopinane
 
Potential Blenders and core components note
For Odor
No odor group found for these
2-
ethyl-N-methyl-N-(3-methyl phenyl) butyramide
FR
acidic
acidic
2-
methyl-2-pentenoic acid
FL/FR
alliaceous
ferula assa-foetida gum oil
FL/FR
balsamic
fir balsam absolute
FR
fir balsam concrete
FR
frankincense absolute
FL/FR
juniper berry absolute
FL/FR
chemical
propyl propionate
FL/FR
citrus
bergamot acetoacetate
FR
ocimene quintoxide
FL/FR
ethereal
cyclohexyl formate
FL/FR
fatty
allyl octanoate
FL/FR
floral
cassis specialty
FR
citronellyl butyrate
FL/FR
alpha-
damascone
FL/FR
dihydro-alpha-ionone
FL/FR
greenhouse fragrance
FR
beta-
irone
FL/FR
lily propanol
FR
(Z)-beta-
ocimene
FL/FR
beta-
ocimene
FL/FR
petitgrain oil fractions
FR
phenethyl butyrate
FL/FR
rose butanoate
FL/FR
rose carboxylate
FR
fruity
apple ketal
FL/FR
3-
benzyl-4-heptanone
FL/FR
bisabolene
FL/FR
butyl isobutyrate
FL/FR
citronellyl isobutyrate
FL/FR
cyclohexyl carboxylic acid
FL/FR
(E)-alpha-
damascone
FL/FR
(E)-beta-
damascone
FL/FR
decen-1-yl cyclopentanone
FL/FR
dihydroactinidolide
FL/FR
grape butyrate
FL/FR
beta-
ionone epoxide
FL/FR
pineapple hydroxyhexanoate
FL/FR
propyl hexanoate
FL/FR
green
(Z)-3-
hepten-1-yl acetate
FL/FR
hexanal (aldehyde C-6)
FL/FR
manzanate (Givaudan)
FL/FR
para-
methyl hydratropaldehyde
FL/FR
3,5,5-
trimethyl hexanol
FL/FR
herbal
anthemis nobilis flower extract
FL/FR
buchu oxime
FR
(S)-
campholene acetate
FL/FR
iso
dihydrolavandulal
FL/FR
eucalyptus radiata leaf/stem oil
FR
6-
hydroxydihydrotheaspirane (mixture of isomers)
FL/FR
hyssop oil
FL/FR
2-
pentyl acetate
FL/FR
sabinene hydrate
FL/FR
terpinolene
FL/FR
thyme oil wild or creeping
FL/FR
melon
(Z)-6-
nonen-1-yl acetate
FL/FR
minty
dextro-
dihydrocarvone
FL/FR
diosphenol
FL/FR
peppermint oil america
FL/FR
peppermint oil idaho
FL/FR
(R)-(+)-
pulegone
FR
spearmint oil america
FL/FR
spicy
angelica oil
FL/FR
croton eluteria bark oil
FL/FR
ginger root oil brazil
FL/FR
ginger root oil china
FL/FR
ginger root oil cochin
FL/FR
myrtenal
FL/FR
nutmeg absolute
FL/FR
black
pepper oil
FL/FR
sulfurous
buchu mercaptan
FL/FR
cassis pentanone
FL/FR
lychee mercaptan acetate
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
3-(
methyl thio) hexanol
FL/FR
passiflora acetate
FL/FR
2-
phenethyl isothiocyanate
FL/FR
terpenic
juniperus communis fruit oil
FL/FR
tropical
ethyl (Z)-3-hexenoate
FL/FR
cis-
galbanum oxathiane
FL/FR
2-
tropical oxathiane
FL/FR
waxy
nonyl acetate
FL/FR
orris rhizome oil CO2 extract
FL/FR
woody
juniper berry oleoresin
FL/FR
lariciu
pine needle oil
FR
alpha-
terpinene
FL/FR
For Flavor
No flavor group found for these
butyl isothiocyanate
FL
dihydroactinidolide
FL/FR
diosphenol
FL/FR
ethyl (Z)-3-hexenoate
FL/FR
ethyl 2-(methyl thio) acetate
FL
(Z)-3-
hepten-1-yl acetate
FL/FR
beta-
ionone epoxide
FL/FR
2-
methyl-5-methoxythiazole
FL
2-
phenethyl isothiocyanate
FL/FR
2,4,4-
trimethyl-1,3-oxathiane
FL
2-
tropical oxathiane
FL/FR
alliaceous
alliaceous
ferula assa-foetida gum oil
FL/FR
balsamic
juniper berry absolute
FL/FR
berry
dihydro-alpha-ionone
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
camphoreous
6-
hydroxydihydrotheaspirane (mixture of isomers)
FL/FR
citrus
bisabolene
FL/FR
cooling
manzanate (Givaudan)
FL/FR
peppermint oil america
FL/FR
sabinene hydrate
FL/FR
dairy
2-
pentyl acetate
FL/FR
ethereal
4-
hexen-3-one
FL
fatty
allyl octanoate
FL/FR
floral
beta-
irone
FL/FR
fruity
apple ketal
FL/FR
3-
benzyl-4-heptanone
FL/FR
butyl isobutyrate
FL/FR
citronellyl butyrate
FL/FR
citronellyl isobutyrate
FL/FR
cyclohexyl carboxylic acid
FL/FR
(E)-beta-
damascone
FL/FR
alpha-
damascone
FL/FR
(E)-alpha-
damascone
FL/FR
decen-1-yl cyclopentanone
FL/FR
(Z)-3-
nonen-1-yl acetate
FL
phenethyl butyrate
FL/FR
pineapple hydroxyhexanoate
FL/FR
propyl hexanoate
FL/FR
rose butanoate
FL/FR
green
cassis pentanone
FL/FR
cyclohexyl formate
FL/FR
dextro-
dihydrocarvone
FL/FR
cis-
galbanum oxathiane
FL/FR
grape butyrate
FL/FR
hexanal (aldehyde C-6)
FL/FR
para-
methyl hydratropaldehyde
FL/FR
(Z)-6-
nonen-1-yl acetate
FL/FR
beta-
ocimene
FL/FR
(Z)-beta-
ocimene
FL/FR
ocimene quintoxide
FL/FR
3,5,5-
trimethyl hexanol
FL/FR
herbal
anthemis nobilis flower extract
FL/FR
iso
dihydrolavandulal
FL/FR
hyssop oil
FL/FR
thyme oil wild or creeping
FL/FR
jammy
(S)-
campholene acetate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
medicinal
frankincense absolute
FL/FR
metallic
3-(
methyl thio) hexanol
FL/FR
minty
myrtenal
FL/FR
peppermint oil idaho
FL/FR
spearmint oil america
FL/FR
sour
2-
methyl-2-pentenoic acid
FL/FR
spicy
angelica oil
FL/FR
croton eluteria bark oil
FL/FR
ginger root oil brazil
FL/FR
ginger root oil china
FL/FR
ginger root oil cochin
FL/FR
nutmeg absolute
FL/FR
black
pepper oil
FL/FR
sulfurous
buchu mercaptan
FL/FR
diallyl trisulfide
FL
methyl 2-(methyl thio) butyrate
FL
terpenic
juniperus communis fruit oil
FL/FR
alpha-
terpinene
FL/FR
tropical
passiflora acetate
FL/FR
propyl propionate
FL/FR
vegetable
potato butyraldehyde
FL
waxy
nonyl acetate
FL/FR
woody
juniper berry oleoresin
FL/FR
orris rhizome oil CO2 extract
FL/FR
terpinolene
FL/FR
 
Potential Uses:
FRcurrant black currant
 fruit tropical fruit
FRguava
FRmango
FRpeach
FRraspberry
 
Occurrence (nature, food, other):note
 not found in nature
 
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
 
 
Notes:
Used as a food additive [EAFUS]
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