4023-65-8
Product Name:
TRANS-ACONITIC ACID
Formula:
C6H6O6
Synonyms:
trans-Propene-1,2,3-tricarboxylic acid
Inquiry
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-).