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ethyl 3,5,5-trimethyl hexanoate
General Material Information
| Preferred name | ethyl 3,5,5-trimethyl hexanoate |
| Trivial Name | Ethyl 3,5,5-trimethylhexanoate |
| Short Description | 3,5,5-trimethyl hexanoic acid ethyl ester |
| Formula | C11 H22 O2 |
| CAS Number | 67707-75-9 |
| ECHA Number | 266-959-4 |
| FDA UNII | Search |
| Nikkaji Number | J333.323J |
| xLogP3-AA | 3.50 (est) |
| NMR Predictor | External link |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| HMDB (The Human Metabolome Database): | Search |
| ChemSpider: | View |
Suppliers
| Associate Allied Chemicals | Augustus Oils |
| Ernesto Ventós | Kao Corporation |
| Penta International | Stort Chemicals |
| The Lermond Company | Augustus Oils Ltd |
| Penta International Corporation | Ernesto Ventós S.A. |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 186.29473876953 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | |
| Refractive Index | 1.418 to 1.422 @ 20 °C |
| Boiling Point | 83 to 85°C @ 16 mm Hg |
| Vapor Pressure | 0.47 mmHg @ 25 °C |
| Flash Point TCC Value | 75 °C TCC |
| logP (o/w) | 3.941 est |
| Solubility | |
| alcohol | Yes |
| water, 15.62 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| most media | Unspecified |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, apple green apple, winey, yeasty, floral | |
| Odor strength | medium |
| Substantivity | 8 hour(s) at 100.00 % |
| Luebke, William tgsc, (1987) | At 100.00 %. fruity green apple wine yeast floral |
Potential Uses
| Applications | |
| Odor purposes | Apple , Floral , Fruit , Green |
| Flavoring purposes | Yeast |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| oral-mouse LD50 5200 mg/kg Henkel Corporation | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for ethyl 3,5,5-trimethyl hexanoate usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Recommendation for ethyl 3,5,5-trimethyl hexanoate flavor usage levels up to: | |||
| not for flavor use. | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :3017783 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| ethyl 3,5,5-trimethylhexanoate |
| Chemidplus:0067707759 |