mango thiol
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IUPAC name :2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
InChI :InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
InChIKey :ZPUCQOXKFCVYGL-UHFFFAOYAJ
SMILES :CC1(C2CCC(C1C2)(C)S)C
cas number :23832-18-0
% from :31.00%
(EINECS) number :245-900-6
beilstein number :4952941
fema number :3503
coe number :2332
jecfa number :520
fl. number :12.141
molar refractivity :52.08 ± 0.4 cm3
parachor :412.9 ± 6.0 cm3
index of refraction :1.514 ± 0.03
surface tension :32.6 ± 5.0 dyne/cm
density :0.98 ± 0.1 g/cm3
polarizability :20.64 ± 0.5 10-24cm3
XlogP : 4.00
molecular weight : 170.3149200
formula :C10 H18 S
BioActivity Analysis :117444
NMR Predictor :Predict
 
 
IUPAC name :(7,7-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
InChI :InChI=1/C10H18S/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3
InChIKey :KJBPNJMAGDDRRN-UHFFFAOYAL
SMILES :CC1(C2CCC(C1C2)CS)C
cas number :6588-78-9
% from :54.00%
(EINECS) number :229-520-8
fema number :3503
coe number :2332
jecfa number :520
molar refractivity :52.24 ± 0.3 cm3
parachor :428.2 ± 4.0 cm3
index of refraction :1.496 ± 0.02
surface tension :32.9 ± 3.0 dyne/cm
density :0.952 ± 0.06 g/cm3
polarizability :20.71 ± 0.5 10-24cm3
XlogP : 4.50
molecular weight : 170.3149200
formula :C10 H18 S
NMR Predictor :Predict
 
 
IUPAC name :2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
InChI :InChI=1/C10H18S/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3
InChIKey :BLTKIZZDFQAPPT-UHFFFAOYAT
SMILES :CC1C2CC(C2(C)C)CC1S
cas number :72361-41-2
% from :10.00%
(EINECS) number :276-598-4
fema number :3503
coe number :2332
jecfa number :520
fl. number :12.142
molar refractivity :52.03 ± 0.4 cm3
parachor :412.5 ± 6.0 cm3
index of refraction :1.511 ± 0.03
surface tension :31.8 ± 5.0 dyne/cm
density :0.98 ± 0.1 g/cm3
polarizability :20.62 ± 0.5 10-24cm3
XlogP : 4.10
molecular weight : 170.3149200
formula :C10 H18 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :2,(3),(10)-MERCAPTOPINANE
≥97.00% (sum of isomers), Kosher
Odor:  Green, Terpinic, Woody
Penta :2,3(10)-mercaptopinane
Sigma-Aldrich-SAFC :2-,3-,10-Mercaptopinane
95%, mixture of isomers, Kosher
Odor:  grapefruit; citrus; sulfurous
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  		sulfury green tropical terpene woody berry seedy buchu
properties :
appearence :colorless to pale yellow clear liquid
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 - calc. : 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 density :5.8 ( Air = 1 )
flash point : 208.00  °F.  TCC  ( 97.78 °C. )
logP (o/w) : 4.20
safety :
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.
Oral Toxicity(LD50) :
  intravenous-Mouse    100.00  mg/kg

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.037 (μg/capita/day)
 
recommendation for mango thiol usage levels up to :
  0.0500 % in the fragrance concentrate.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
(EINECS) number :245-900-6
RTECS :TK4575000 for 23832-18-0
chemidplus :023832180
EPA Substance Registry Services :23832-18-0
dtp/nci :76099
 
 
 (7,7-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
(EINECS) number :229-520-8
chemidplus :006588789
EPA Substance Registry Services :6588-78-9
 
 
 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
(EINECS) number :276-598-4
chemidplus :072361412
EPA Substance Registry Services :72361-41-2
references :
 2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
fl. number :12.141
jecfa number :520
pubchem :667720
 (7,7-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
jecfa number :520
pubchem :688164
 2,7,7-trimethylbicyclo[3.1.1]heptane-3-thiol
fl. number :12.142
jecfa number :520
pubchem :752301
other :
synonyms :
2-mercaptopinane
2,3 or 10-mercaptopinane
2,3(10)-mercaptopinane
 pinane thiol
2-pinane thiol
 pinanyl mercaptan
2,6,6-trimethyl bicyclo(3.1.1)heptane-2-thiol
2,7,7-trimethylbicyclo[3.1.1]heptane-2-thiol
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl octanoate
3-benzyl-4-heptanone
 bergamot acetoacetate
 buchu mercaptan
 buchu oxime
 diosphenol
 fir balsam absolute
beta-ionone epoxide
 juniper berry oleoresin
 methyl 2-(methyl thio) butyrate
2-methyl-2-pentenoic acid
 nonyl acetate
beta-ocimene
 passiflora acetate
 potato butyraldehyde
 propyl hexanoate
 pulegone
 rose butanoate
 tropical oxathiane
(odor and/or flavor) used in :
 currant black currant
 fruit tropical fruit
 guava
 mango
 peach
 raspberry
natural occurrence in :
not found in nature



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