Aconitic Acid - Materials / Alfa Chemistry

NAVIGATION

Aconitic Acid

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Catalog Number

ACMA00016816

Product Name

Aconitic Acid

Category

Polymers

Description

Solid;Solid;colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless

IUPAC Name

(Z)-prop-1-ene-1,2,3-tricarboxylic acid

Molecular Weight

174.11g/mol

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-IWQZZHSRSA-N

Melting Point

198-199 °C (decomp);Mp 125 °;194-195 °C (WITH DECOMP);125°C

Solubility

2.45 M;333 mg/mL at 15 °C;400 mg/mL at 25 °C;1 G DISSOLVES IN 5.5 ML WATER @ 13 °C, 2 ML @ 25 °C; SOL IN 2 PARTS 88% ALCOHOL @ 12 °C; SLIGHTLY SOL IN ETHER;400.0 mg/mL;soluble in water and alcohol

Application

Aconitic acid serves as a versatile flavoring agent, characterized by its pleasant, wine-like acidic taste and nearly odorless nature. It predominantly exists in a trans-configuration, which can be extracted during sugarcane processing by precipitating it as a calcium salt from cane syrup or molasses, where its concentration ranges from 1.8 to 2.5%. Additionally, aconitic acid can be synthesized from citric acid through dehydration with sulfuric acid. The cis form, although less stable, acts as a metabolic intermediate in plant and animal tissues within the Krebs cycle. Aconitic acid is applicable in various food categories at specific concentrations, enhancing flavors in baked goods, alcoholic and nonalcoholic beverages, frozen dairy products, and soft candies.

Color/Form

LEAFLETS & PLATES FROM WATER;WHITE CRYSTALLINE POWDER;WHITE OR YELLOWISH CRYSTALLINE SOLID

Complexity

251

Covalently-Bonded Unit Count

EC Number

209-564-4;207-877-0

Exact Mass

174.016438g/mol

Formal Charge

Heavy Atom Count

MeSH Entry Terms

Achilleic Acid;Aconitate;Aconitic Acid;Carboxyglutaconic Acid;Citridic Acid;Citridinic Acid;Equisetic Acid;Pyrocitric Acid

Monoisotopic Mass

174.016438g/mol

NSC Number

227901;7616

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/

Rotatable Bond Count

UNII

OF5471ZHRR

XLogP3

-1

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