trans-Aconitic Acid

Catalog Number

ACM-MO-4023658

Product Name

trans-Aconitic Acid

Structure

CAS

4023-65-8

Category

Heterocyclic Organic Compound

Description

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

Synonyms

(E)-1-Propene-1,2,3-tricarboxylic Acid

IUPAC Name

(E)-Prop-1-ene-1,2,3-tricarboxylic acid

Molecular Weight

174.11 g/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-HNQUOIGGSA-N

Boiling Point

225.05 °C

Melting Point

180 °C (dec.)

Flash Point

296 °C

Density

0.56 g/cm³ at 20 °C

Solubility

Soluble in water.Soluble in ethanol.

Appearance

White to Light Yellow Powder to Crystal

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

Decomposition

When heated to decomp ... emits acrid smoke.

EC Number

223-688-6;207-877-0

Exact Mass

174.01643791

Formal Charge

0

H-Bond Acceptor

6

H-Bond Donor

3

Heavy Atom Count

12

Isomeric SMILES

C(/C(=C\C(=O)O)/C(=O)O)C(=O)O

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/

Physical State

Solid

pKa

2.8(at 25 °C)

Refractive Index

1.5860

Rotatable Bond Count

4

Topological Polar Surface Area

112 Ų

UNII

7DB37960CW

XLogP3

-1

MSDS

COA

Spec Sheet