aconitic acid
 
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IUPAC name :prop-1-ene-1,2,3-tricarboxylic acid
InChI :InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey :GTZCVFVGUGFEME-HNQUOIGGBQ
SMILES :C(C(=CC(=O)O)C(=O)O)C(=O)O
(EINECS) number :207-877-0
cas number :499-12-7
fema number :2010
coe number :33
jecfa number :627
fl. number :08.033
molar refractivity :34.44 ± 0.3 cm3
parachor :319.6 ± 4.0 cm3
index of refraction :1.570 ± 0.02
surface tension :86.3 ± 3.0 dyne/cm
density :1.660 ± 0.06 g/cm3
polarizability :13.65 ± 0.5 10-24cm3
xlogp : -1.10
molecular weight : 174.1082400
formula :C6 H6 O6
BioActivity Analysis :73450
 
 
fda reg :unspecified h. number :unspecified
organoleptics : 
odor strength :none
odor description :
at 100.00 %.  
very mild nutty musty
taste description³ :at 25.00 ppm.  
Nutty, vegetative, musty and slightly caramellic
properties : 
appearence :colorless to yellow crystals
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
melting point : 194.00 - 195.00 °C. @ 760.00 mm Hg
boiling point : 542.00 - 543.00 °C. @ 760.00 mm Hg
logp : 0.63
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI) :0.012 (μg/capita/day)
  
flash point ( Deg. F. ) : 564.00  °F.  TCC  ( 295.56 °C. )
  
recommendation for aconitic acid usage levels up to :
 not for fragrance use.
  
recommendation for aconitic acid usage levels up to :
  25.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :207-877-0
chemidplus :000499127
epa-srs :499-12-7
dtp/nci :7616
  
other : 
 
references : 
jecfa number :627
fl. number :08.033
pubchem :153633
  
reference : Mosciano, Gerard P&F 21, No. 3, 51, (1996)³
synonyms :
 achilleaic acid
 achilleic acid
 aconitic acid
3-carboxy-2-pentene dioic acid
3-carboxyglutaconic acid
 citridic acid
 citridinic acid
 equisetic acid
1,2,3-propene tricarboxylic acid
1-propene-1,2,3-tricarboxylic acid
 pyrocitric acid
soluble in :
 water, 333000 mg/L @ 15C
 alcohol
natural occurrence in :
not found in nature



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