dimethyl citraconate
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IUPAC name :dimethyl (Z)-2-methylbut-2-enedioate
InChI :InChI=1/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InChIKey :WQEXBUQDXKPVHR-PLNGDYQABQ
SMILES :C/C(=C/C(=O)OC)/C(=O)OC
cas number :617-54-9
beilstein number :1723489
molar refractivity :37.92 ± 0.3 cm3
parachor :343.5 ± 4.0 cm3
index of refraction :1.438 ± 0.02
surface tension :31.9 ± 3.0 dyne/cm
density :1.094 ± 0.06 g/cm3
polarizability :15.03 ± 0.5 10-24cm3
XlogP : 0.40
molecular weight : 158.1519000 (IUPAC)
formula :C7 H10 O4
NMR Predictor :Predict
 
 
IUPAC name :dimethyl (E)-2-methylbut-2-enedioate
InChI :InChI=1/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InChIKey :WQEXBUQDXKPVHR-SNAWJCMRBX
SMILES :C/C(=C\C(=O)OC)/C(=O)OC
cas number :617-53-8
molar refractivity :37.92 ± 0.3 cm3
parachor :343.5 ± 4.0 cm3
index of refraction :1.438 ± 0.02
surface tension :31.9 ± 3.0 dyne/cm
density :1.094 ± 0.06 g/cm3
polarizability :15.03 ± 0.5 10-24cm3
XlogP : 0.40
molecular weight : 158.1519000 (IUPAC)
formula :C7 H10 O4
BioActivity Analysis :131529
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :dimethyl citraconate
organoleptics :
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 210.00 to 211.00 °C. @ 760.00 mm Hg
flash point : 196.00  °F.  TCC  ( 91.11 °C. )
logP (o/w) : 1.76
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :information only not used for fragrances or flavors
 
IFRA critical Effect :Sensitization
recommendation for dimethyl citraconate fragrance usage levels up to :
 PROHIBITED : Should not be used as a fragrance ingredient.
recommendation for dimethyl citraconate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
IFRA :IFRA - ( Found under : Dimethyl citraconate )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
 
 
 
dimethyl (Z)-2-methylbut-2-enedioate
chemidplus :000617549
EPA Substance Registry Services :617-54-9
dtp/nci :43975
 
 
 
dimethyl (E)-2-methylbut-2-enedioate
chemidplus :617-53-8
EPA Substance Registry Services :617-53-8
dtp/nci :226153
references :
 
dimethyl (Z)-2-methylbut-2-enedioate
NIST Chemistry WebBook :3794512078
pubchem :155359
 
dimethyl (E)-2-methylbut-2-enedioate
NIST Chemistry WebBook :3387139615
pubchem :10548403
Cosmetics :
Cosmetic uses : not used anymore
other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
synonyms :
 citraconic acid dimethyl ester
 dimethyl (Z)-2-methylbut-2-enedioate
 dimethyl methyl maleate
 methyl maleic acid dimethyl ester
(Z)-2-methyl-2-butene dioic acid dimethyl ester
soluble in :
 alcohol
 water, 28600 mg/L @ 15C
insoluble in :
 water
natural occurrence in :    note
 not found in nature  

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