HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4,5-Trimethoxyhydrocinnamic acid
3-(3,4,5-TRIMETHOXYPHENYL)PROPANOIC ACID · AKOS BBS-00006959 · TIMTEC-BB SBB000794 · LABOTEST-BB LT00233171 · 5-Trimethoxyphenyl)propanoic acid · 3,4,5-TRIMETHOXYHYDROCINNAMIC ACID · 3,4,5-trimethoxydihydrocinnamic acid · 3,4,5-Trimethoxyphenylpropionic acid
Identifiers & Physical Properties
| CAS No. | 25173-72-2 |
|---|---|
| Molecular formula | C12H16O5 |
| Average molar mass | 240.25 g/mol |
| Monoisotopic mass | 240.09977361 g/mol |
| SMILES | COc1cc(CCC(=O)O)cc(OC)c1OC |
| InChIKey | ZCYXGVJUZBKJAI-UHFFFAOYSA-N |
| PubChem CID | 64860 |
| ChEMBL | CHEMBL484645 |
| ChEBI | CHEBI:583580 |
| EC No. | 246-706-4 |
| DTXSID | DTXSID60179842 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 65 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 6 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 229 |
| Melting point | 102 - 103 °C100-104 °C (lit.) |
| Physical Description | Solid |
| Boiling point | 373℃ |
| Density | 1.169 |
| Refractive index | 1.5140 (estimate) |
| Flash point | 140℃ |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | methanol: 0.1 g/mL, clear |
| Physical state | Crystalline Powder |
| pKa (acidity coefficient) | 4.70±0.10(Predicted) |
| Color | White to almost white |
| BRN | 1471912 |
| InChI | InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14) |
| InChIKey | ZCYXGVJUZBKJAI-UHFFFAOYSA-N |
| SMILES | C1(CCC(O)=O)=CC(OC)=C(OC)C(OC)=C1 |
| CAS DataBase Reference | 25173-72-2(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 22-24/25 |
| Water hazard class (WGK) | 3 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 22-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
3-(3,4,5-Trimethoxyphenyl)propanoic acid is found in herbs and spices. 3-(3,4,5-Trimethoxyphenyl)propanoic acid is a constituent of Piper longum (long pepper) and Piper retrofractum (Javanese long pepper).