112-86-7
Product Name:
Erucic Acid
Formula:
C22H42O2
Synonyms:
cis-13-Docosenoic acid;cis-Erucic acid;Prifac 2990
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid; Other Solid; Pellets or Large Crystals |
|---|---|
| Color/Form | Needles from alcohol |
| Boiling Point | 265 °C at 15 mm Hg |
| Melting Point | 33.8 °C |
| Solubility | Soluble in ethanol, carbon tetrachloride; very soluble in ethyl ether, methanol |
| Density | 0.860 at 55 °C/4 °C |
| Vapor Pressure | 0.00000115 [mmHg] |
| Refractive Index | Index of refraction: 1.4534 at 45 °C/D; 1.44794 at 65 °C/D |
| Collision Cross Section | 190.35 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids] |
| Kovats Retention Index | 2546.7 |
| Other Experimental Properties | A C22 (SOLID) FATTY ACID WITH 1 DOUBLE BOND; A HOMOLOGUE OF OLEIC ACID WITH 4 MORE CARBONS |
| Chemical Classes | Lipids -> Unambiguous Lipids |
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 | 338.6 g/mol |
|---|---|
| XLogP3 | 8.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 19 |
| Exact Mass | 338.318480578 g/mol |
| Monoisotopic Mass | 338.318480578 g/mol |
| Topological Polar Surface Area | 37.3 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 284 |
| 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
Erucic acid is a docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of an erucate.