80-59-1
Product Name:
Tiglic acid
Formula:
C5H8O2
Synonyms:
trans-2,3-Dimethylacrylic acid;trans-2-Methyl-2-butenoic acid;Tiglic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Triclinic plates, rods from water |
| Odor | Spicey |
| Boiling Point | 198.5 °C at 760 mm Hg, 95.0-96 °C at 11.5 mm Hg |
| Melting Point | 62.5-64 °C |
| Solubility | Sparingly soluble in cold water; freely soluble in hot water. Soluble in alcohol, ether. |
| Density | 0.972 |
| Vapor Pressure | 1.33X10-1 mm Hg at 25 °C |
| Decomposition | When heated to decomposition it emits toxic fumes of /sulfuric oxides/, /nitrogen oxides/, and /hydrogen chloride./ |
| Heat of Combustion | Molar heat of combusion: 635.1 kilocalories |
| Refractive Index | Index of refraction: 1.4342 at 81 °C/D |
| Dissociation Constants | pKa = 4.96 at 18 °C |
| Kovats Retention Index | 946 |
| Other Experimental Properties | Volatile with steam |
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 |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. 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 | 100.12 g/mol |
|---|---|
| XLogP3 | 1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 100.052429494 g/mol |
| Monoisotopic Mass | 100.052429494 g/mol |
| Topological Polar Surface Area | 37.3 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 103 |
| 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
Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It is functionally related to a crotonic acid.