HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-(3,4,5-Trimethoxyphenyl)acrylic acid
3-(3,4,5-TRIMETHOXYPHENYL)ACRYLIC ACID · AKOS BBS-00000775 · RARECHEM BK HC T328 · o-methylsinapicacid · OTAVA-BB BB7119152925 · TRIMETHOXYCINNAMICACID · 3,4,5-Trimethoxycinnamic · 3,4,5-Trimethoxyzimtsure
Identifiers & Physical Properties
| CAS No. | 90-50-6 |
|---|---|
| Molecular formula | C12H14O5 |
| Average molar mass | 238.24 g/mol |
| Monoisotopic mass | 238.08412355 g/mol |
| SMILES | COc1cc(C=CC(=O)O)cc(OC)c1OC |
| InChIKey | YTFVRYKNXDADBI-UHFFFAOYSA-N |
| PubChem CID | 7021 |
| DTXSID | DTXSID7059010 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 65 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 5 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 262 |
| Melting point | 125-127 °C (lit.) |
| Boiling point | 300.83°C (rough estimate) |
| Density | 1.1416 (rough estimate) |
| Vapor pressure | 0-0Pa at 20-25℃ |
| Refractive index | 1.4571 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. |
| pKa (acidity coefficient) | 4.48±0.10(Predicted) |
| Physical state | Solid:crystalline |
| Color | White |
| BRN | 1537834 |
| Major applications | food and beverages |
| InChI | InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14) |
| InChIKey | YTFVRYKNXDADBI-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C=CC1=CC(OC)=C(OC)C(OC)=C1 |
| LogP (partition coefficient) | 0.3-1.1 at 35℃ and pH2-7 |
| CAS DataBase Reference | 90-50-6(CAS DataBase Reference) |
| FDA UNII | C9096D920O |
| EPA Substance Registry System | 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)- (90-50-6) |
| UNSPSC Code | 85151701 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 2 |
| RTECS number | GE0722000 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANTEye Irrit. 2Skin Sens. 1 |
| Customs code | 29189900 |
| Storage class | 11 - Combustible Solids |
| REACH registrations | Active |
Safety & Regulations
| Water hazard class (WGK) | 2 |
|---|---|
| TSCA inventory status | TSCA listed |
| RTECS number | GE0722000 |
| Customs code | 29189900 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| Hazard class | IRRITANTEye Irrit. 2Skin Sens. 1 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| REACH registrations | Active |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
3-(3,4,5-Trimethoxyphenyl)acrylic acid demonstrates antioxidant activity as it was detected to inhibit lipid peroxidation in rat brain homogenates.