mango thiol
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
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
(EINECS) number :245-900-6
cas number :23832-18-0
% from :31.00%
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
 
 
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
(EINECS) number :229-520-8
cas number :6588-78-9
% from :54.00%
fema number :3503
coe number :2332
jecfa number :520
fl. number :12.091
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
 
 
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
(EINECS) number :276-598-4
cas number :72361-41-2
% from :10.00%
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
 
 
export tariff code :unspecified
fda reg :unspecified
 

Suppliers :
Sigma-Aldrich-SAFC :2-,3-,10-Mercaptopinane
 95%, mixture of isomers, Kosher
 
 

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 - 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.98000 - 0.98800 @ 25.00 °C.
pounds per gallon - calc. : 8.155 to 8.221
refractive index :1.51100 - 1.51700 @ 20.00 °C.
boiling point : 142.00 °C. @ 20.00 mm Hg
boiling point : 258.00 - 259.00 °C. @ 760.00 mm Hg
logp : 4.20

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 208.00  °F.  TCC  ( 97.78 °C. )
  
recommendation for mango thiol usage levels up to :
  0.0500 % in the fragrance concentrate.
  

safety links :
(EINECS) number :245-900-6
rtecs :TK4575000 for 23832-18-0
chemidplus :023832180
epa-srs :23832-18-0
dtp/nci :76099
  
(EINECS) number :229-520-8
chemidplus :006588789
epa-srs :6588-78-9
  
(EINECS) number :276-598-4
chemidplus :072361412
epa-srs :72361-41-2
  

other :
 

references :
jecfa number :520
fl. number :12.141
pubchem :667720
  
jecfa number :520
fl. number :12.091
pubchem :688164
  
jecfa number :520
fl. number :12.142
pubchem :752301
  
synonyms :
 mango thiol
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
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
 juniperberry 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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