Aconitic Acid - Materials / Alfa Chemistry

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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

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

MSDS

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COA

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Spec Sheet

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