diisobutyl adipate
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IUPAC name :bis(2-methylpropyl) hexanedioate
InChI :InChI=1/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKey :RDOFJDLLWVCMRU-UHFFFAOYAW
SMILES :CC(C)COC(=O)CCCCC(=O)OCC(C)C
cas number :141-04-8
(EINECS) number :205-450-3
fema number :4475
molar refractivity :70.37 ± 0.3 cm3
parachor :633.3 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :31.5 ± 3.0 dyne/cm
density :0.966 ± 0.06 g/cm3
polarizability :27.89 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 258.3538400 (IUPAC)
formula :C14 H26 O4
BioActivity Analysis :72330
NMR Predictor :Predict
 
 
export tariff code :2917.12.5000
fda reg :unspecified

Suppliers :
Grau Aromatics :DI-iso-BUTYL-ADIPATE
NI
Inoue :DIISOBUTYL ADIPATE
Penta :diisobutyl adipate
Sigma-Aldrich-Aldrich :Diisobutyl adipate
99%
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Tokyo Chemical Industry :Diisobutyl Adipate
>99.0%(GC)
Unitex :UNIPLEX 165
99.0 % minimum

organoleptics :
odor strength :low
odor description:
at 100.00 %.  
mild estery

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 279.00 to 281.00 °C. @ 760.00 mm Hg
vapor pressure :0.00056 mm/Hg @ 25.00 °C.
flash point : 235.00  °F.  TCC  ( 112.78 °C. )
logP (o/w) : 4.19

safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) : 
  Oral-Guineapig    12300.00  ul/kg

Intraperitoneal-Rat    5950.00  ul/kg

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

safety in use :
Category :solvents/deluents for flavor and/or fragrance agents
 
recommendation for diisobutyl adipate fragrance usage levels up to :
 not for fragrance use.
 
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 on the "LIBRARY" link.
publication number : 24
 average usual ppmaverage maximum ppm
baked goods : 5.0000010.00000
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : --
cheese : 5.0000010.00000
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : 5.0000010.00000
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 5.0000010.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : 5.0000010.00000
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 
bis(2-methylpropyl) hexanedioate
(EINECS) number :205-450-3
RTECS :AV1480000 for cas# 141-04-8
chemidplus :000141048
EPA Substance Registry Services :141-04-8
dtp/nci :6343

references :
 
bis(2-methylpropyl) hexanedioate
NIST Chemistry WebBook :4109907561
pubchem :151978

Cosmetics :
Cosmetic uses : emollients
masking agents
plasticisers
skin conditioning
solvents

other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
Household Products : Search
synonyms :
 adipic acid diisobutyl ester
 diisobutyl hexane dioate
 diisobutyl hexanedioate
 hexane dioic acid bis(2-methyl propyl) ester
 hexanedioic acid bis(2-methylpropyl) ester
bis(2-methyl propyl) hexane dioate
bis(2-methylpropyl) hexanedioate
bis(2-methylpropyl)hexanedioate

soluble in :
 alcohol
 water, 18.8 mg/L @ 25C

insoluble in :
 water

potential uses :
 emollients
 fixer
 plasticisers
 skin conditioning
 solvents

natural occurrence in :    note
 not found in nature  

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