HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl homovanillate
Einecs 262-298-0 · Ethyl homovallinate · Ethyl homovanillate · Ethyl homovanillate,97% · Homovanillic acid ethyl · Ethyl homovanillate 97% · ETHYL HOMOVANILLATE, 98+% · HOMOVANILLIC ACID ETHYL ESTER
Identifiers & Physical Properties
| CAS No. | 60563-13-5 |
|---|---|
| Molecular formula | C11H14O4 |
| Average molar mass | 210.23 g/mol |
| Monoisotopic mass | 210.08920893 g/mol |
| SMILES | CCOC(=O)Cc1ccc(O)c(OC)c1 |
| InChIKey | AWPMWZHWVKXADV-UHFFFAOYSA-N |
| PubChem CID | 108965 |
| ChEMBL | CHEMBL3747410 |
| EC No. | 262-298-0 |
| DTXSID | DTXSID30209367 |
Chemical & Physical Properties
| XLogP | 1 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 205 |
| Solubility | Insoluble(in ethanol) |
| Physical Description | Solid |
| Collision Cross Section | 140.3 Ų [M-H]- |
| Melting point | 44-47 °C(lit.) |
| Boiling point | 180-185 °C14 mm Hg(lit.) |
| Density | 1.0410 (rough estimate) |
| Refractive index | 1.4389 (estimate) |
| FEMA | 4810 | ETHYL-2-(4-HYDROXY-3-METHOXY-PHENYL)ACETATE |
| Flash point | >230 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| pKa (acidity coefficient) | 9.88±0.20(Predicted) |
| Appearance | Colorless to light yellow Liquid |
| Biological source | synthetic |
| JECFA Number | 2274 |
| InChI | InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3 |
| InChIKey | AWPMWZHWVKXADV-UHFFFAOYSA-N |
| SMILES | C1(CC(OCC)=O)=CC=C(O)C(OC)=C1 |
| LogP (partition coefficient) | 1.665 (est) |
| FDA UNII | K3SBN6E2A9 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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 64 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
flavors and fragrances
General Description
Ethyl homovanillate is a strong inhibitor of monoamine oxidase A (MAOA).