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4023-65-8

4023-65-8 structural image
Product Name: TRANS-ACONITIC ACID
Formula: C6H6O6
Synonyms: trans-Propene-1,2,3-tricarboxylic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description White to yellowish solid; [Hawley]
Color/Form LEAFLETS & PLATES FROM WATER
Melting Point 194-195 °C (WITH DECOMP)
Solubility 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
LogP -0.140
Decomposition When heated to decomp ... emits acrid smoke.
Dissociation Constants K1 AT 25 °C= 1.58X10-3; K2= 3.5X10-5
Collision Cross Section 153.02 Ų [M+H]+ [CCS Type: DT, Method: stepped-field]
Other Experimental Properties 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)
Chemical Classes Other Classes -> Organic Acids

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 174.11 g/mol
XLogP3 -1
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 4
Exact Mass 174.01643791 g/mol
Monoisotopic Mass 174.01643791 g/mol
Topological Polar Surface Area 112 Ų
Heavy Atom Count 12
Formal Charge 0
Complexity 251
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Trans-aconitic acid is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).

RELATED SUPPLIERS

VGS SYNTHESIS PRIVATE LIMITED

2Y
product:4023-65-8 98%

Frolic Pharmachem

1Y
product:4023-65-8 (E)-1-Propene-1,2,3-tricarboxylic Acid 99%

SLN Pharmachem

1Y
product:Trans-Aconitic acid 98%
All suppliers(3)