HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzeneacetic acid, 3,7-dimethyloctyl ester
Einecs 267-505-8 · dimethyl octanyl phenyl acetate · 3,7-dimethyloctyl phenylacetate · 3,7-Dimethyloctanyl phenylacetate · Benzeneacetic acid 3,7-dimethyloctyl ester
Identifiers & Physical Properties
| CAS No. | 67874-77-5 |
|---|---|
| Molecular formula | C18H28O2 |
| Average molar mass | 276.4 g/mol |
| Monoisotopic mass | 276.20893013 g/mol |
| SMILES | CC(C)CCCC(C)CCOC(=O)Cc1ccccc1 |
| InChIKey | ZLNHKBABSKKKMS-UHFFFAOYSA-N |
| PubChem CID | 106936 |
| EC No. | 267-505-8 |
| DTXSID | DTXSID50886992 |
Chemical & Physical Properties
| XLogP | 6 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 10 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 254 |
| Odor | at 100.00 %. rose de mai |
| Odor type | floral |
| LogP (partition coefficient) | 6.184 (est) |
| EPA Substance Registry System | Benzeneacetic acid, 3,7-dimethyloctyl ester (67874-77-5) |
| TSCA inventory status | TSCA listed |
Safety & Regulations
| TSCA inventory status | TSCA listed |
|---|
Applications & Uses
Uses
3,7-Dimethyloctyl phenylacetate is occasionally used in flavor compositions of the fruity type, where its waxy-honey-like sweetness blends well into fruit-peel type flavors.