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Trans-Aconitic Acid

Catalog Number
ACM4023658
CAS Number
4023-65-8
Product Name
Trans-Aconitic Acid
Structure
Category
Monomers
Synonyms
Achilleic acid
Description
Solid;Solid;colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless
IUPAC Name
(E)-Prop-1-ene-1,2,3-tricarboxylic acid
Molecular Weight
174.11
Molecular Formula
C6H6O6
Canonical SMILES
C(C(=CC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
InChI Key
GTZCVFVGUGFEME-HNQUOIGGSA-N
Boiling Point
225.05 °C
Melting Point
190 °C(lit.)
Flash Point
296 °C
Purity
98%
Density
0.56 g/cm³ at 20 °C
Solubility
Soluble in water, alcohol
Appearance
White to off-white solid
Storage
Store below +30 °C
Color/Form
LEAFLETS & PLATES FROM WATER;WHITE CRYSTALLINE POWDER;WHITE OR YELLOWISH CRYSTALLINE SOLID
Complexity
251
Covalently-Bonded Unit Count
1
EC Number
223-688-6;207-877-0
Exact Mass
174.01643791
Formal Charge
0
Heavy Atom Count
12
Isomeric SMILES
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
MeSH Entry Terms
Achilleic Acid;Aconitate;Aconitic Acid;Carboxyglutaconic Acid;Citridic Acid;Citridinic Acid;Equisetic Acid;Pyrocitric Acid
Monoisotopic Mass
174.01643791
NSC Number
43980
Other Experimental
DECOMP @ 209 °C (ELECTRICALLY HEATED BAR); DECOMP 198-199 °C (CAPILLARY IN OIL BATH @ 190 °C), 204-205 °C (CAPILLARY IN OIL BATH @ 195 °C);NEEDLES FROM WATER; SOL IN WATER; SLIGHTLY SOL IN ETHER; MAX ABSORPTION (WATER): 389 NM (LOG E= 2.69); 411 NM (LOG E= 2.78) /CIS/;LEAFLETS FROM WATER & NEEDLES FROM WATER & ETHER; VERY SOL IN WATER; SOL IN ALCOHOL; SLIGHTLY SOL IN ETHER; SADTLER REF NUMBER: 23512 (IR, PRISM); MAX ABSORPTION: 411 NM (LOG E= 2.88); 432 NM (LOG E= 2.88) /TRANS/
Refractive Index
1.5860
Rotatable Bond Count
4
Topological Polar Surface Area
112 Ų
UNII
7DB37960CW
XLogP3
-1
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