CAS 4023-65-8 Trans-Aconitic Acid - Materials / Alfa Chemistry

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Trans-Aconitic Acid

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Catalog Number

ACM4023658-1

CAS Number

4023-65-8

Product Name

Trans-Aconitic Acid

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

Application

Trans-Aconitic Acid is a white to off-white crystalline powder that serves a vital role as an antimicrobial agent. Its primary purpose is to inhibit the transformation of Leishmania donovani amastigotes to promastigotes, which is crucial for controlling this parasitic infection. Beyond its antimicrobial properties, trans-Aconitic Acid is utilized in the synthesis of aconitate esters and can be employed in cross-linking polyvinyl alcohol film, aiding in the preparation of composite nanofiltration membranes. Additionally, it is the trans-isomer of aconitic acid, contributing to its unique properties and applications.

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

EC Number

223-688-6;207-877-0

Exact Mass

174.01643791

Formal Charge

Heavy Atom Count

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

Topological Polar Surface Area

112 Å²

UNII

7DB37960CW

XLogP3

-1

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