isopropyl thioisovalerate
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IUPAC name :S-propan-2-yl 3-methylbutanethioate
InChI :InChI=1/C8H16OS/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
InChIKey :KMXYCSRBFGUVHW-UHFFFAOYAF
SMILES :CC(C)CC(=O)SC(C)C
cas number :34322-06-0
(EINECS) number :251-936-3
molar refractivity :47.05 ± 0.3 cm3
parachor :400.9 ± 4.0 cm3
index of refraction :1.458 ± 0.02
surface tension :29.2 ± 3.0 dyne/cm
density :0.929 ± 0.06 g/cm3
polarizability :18.65 ± 0.5 10-24cm3
XlogP : 2.70
molecular weight : 160.2770400
formula :C8 H16 O S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Frutarom :ISOPROPYL THIOISOVALERATE
≥98.00%, NI, Kosher
Odor:  Galbanum, Green, Sulphurus

organoleptics :
odor strength :high ,
recommend smelling in a 0.01 % solution or less
odor description :
at 0.01 % in dipropylene glycol.  
green galbanum sulfurous

properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89000 to 0.91000 @ 20.00 °C.
pounds per gallon - calc. : 7.414 to 7.581
refractive index :1.45000 to 1.45800 @ 20.00 °C.
boiling point : 193.00 to 195.00 °C. @ 760.00 mm Hg
flash point : 145.00  °F.  TCC  ( 62.78 °C. )
logP (o/w) : 3.01

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) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for isopropyl thioisovalerate usage levels up to :
 not for fragrance use.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 S-propan-2-yl 3-methylbutanethioate
(EINECS) number :251-936-3
chemidplus :034322060
EPA Substance Registry Services :34322-06-0

references :
 S-propan-2-yl 3-methylbutanethioate
pubchem :695324

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
S-1-methyl ethyl 3-methyl butane thioate
S-1-methyl ethyl 3-methyl butanethioate
S-propan-2-yl 3-methylbutanethioate
S-isopropyl 3-methyl butane thioate
S-isopropyl 3-methyl butanethioate
isopropyl 3-methyl thiobutyrate
S-isopropyl 3-methyl thiobutyrate
S-isopropyl thioisopentanoate
S-isopropyl-3-methyl butane thioate
S-isopropyl-3-methyl butanethioate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl amyl glycolate
 allyl nonanoate
 anisyl propanal / methyl anthranilate schiff's base
 butyl isothiocyanate
2-isobutyl thiazole
S-sec-butyl thioisovalerate
2-isobutyl-3-methoxypyrazine
2-sec-butyl-3-methoxypyrazine
 cassis pentanone
 cumin acetaldehyde
 dimethyl benzyl carbinol
2,4-dimethyl cyclohexyl methyl acetate
 dipropyl trisulfide
 galbanum decatriene
 galbanum ketone
 galbanum oxathiane
 galbanum oxyacetate
 green pea pyrazine
2-heptyl cyclopentanone
3-hexen-1-al
 ivy carbaldehyde
2,4-ivy carbaldehyde
3,5-ivy carbaldehyde
3,6-ivy carbaldehyde
2,4-ivy carbaldehyde / methyl anthranilate schiff's base
 ivy dioxolane
 leafy oxime
 lychee mercaptan acetate
 mango thiol
2-methoxy-3-propyl pyrazine
S-methyl methioninium chloride
bis(methyl thio) methane
 narcissus absolute
 ocean propanal / methyl anthranilate schiff's base
 orangeflower absolute
 phenethyl acetal
 phenoxyacetaldehyde 50% in benzyl alcohol
 phenyl acetaldehyde diisobutyl acetal
3-phenyl propionaldehyde
 pineapple heptadienone 10%
isopropyl 3-methyl thiocrotonate
 propyl cinnamate
isopropyl phenyl acetate
2-isopropyl pyridine
isopropyl quinoline
 propyl thioacetate
 rhubarb undecane
 rose absolute
laevo-rose oxide
 sorbyl isobutyrate
 tetrahydrofurfuryl cinnamate
 tropical oxathiane
 violet dienyne

(odor and/or flavor) used in :
 galbanum
 green

natural occurrence in :
found in nature



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