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(S)-citronellyl acetate
General Material Information
| Preferred name | (S)-citronellyl acetate |
| Trivial Name | 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)- |
| Short Description | (3S)-3,7-dimethyl-6-octen-1-yl acetate |
| Formula | C12 H22 O2 |
| CAS Number | 67601-05-2 |
| ECHA Number | 266-767-0 |
| FDA UNII | 78RZL4H51H |
| Nikkaji Number | J67.960G |
| xLogP3-AA | 3.80 (est) |
| NMR Predictor | External link |
| FDA Mainterm | LAEVO-CITRONELLYL ACETATE |
| 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 |
Literature & References
| Leffingwell: | Chirality or Article |
| [(3S)-3,7-dimethyloct-6-enyl] acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 6999975 |
| Pubchem (sid): | 134973237 |
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 |
| Export Tariff Code: | 2915.39.9090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 198.30574035645 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.364 to 7.447 |
| Refractive Index | 1.441 to 1.445 @ 20 °C |
| Boiling Point | 118 to 122°C @ 15 mm Hg |
| Boiling Point | 258 to 259°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.01 mmHg @ 20 °C |
| Flash Point TCC Value | 115.56 °C TCC |
| logP (o/w) | 4.28 |
| Solubility | |
| alcohol | Yes |
| water, 5.686 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Floral | |
| fresh, fruity, bergamot, rose, sweet | |
| Odor strength | medium |
| Substantivity | 8 hour(s) at 100.00 % |
| Luebke, William tgsc, (1988) | At 100.00 %. fresh fruity rose bergamot rose sweet |
| Flavor Type: Floral | |
| floral, green, waxy, apple, fruity, pear, soapy | |
| Luebke, William tgsc, (1988) | Floral green waxy apple fruity pear soapy |
Occurrences
| (data available) |
Potential Uses
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi N - Irritant, Dangerous for the environment. | |
| R 36/38 - Irritating to skin and eyes. R 41 - Risk of serious damage to eyes. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
| 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-rat LD50 6800 mg/kg Extensively used in perfumery. Gives a fresh-rosy, fruity odor to many floral compositions from geranium to muguet. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 2000 mg/kg Extensively used in perfumery. Gives a fresh-rosy, fruity odor to many floral compositions from geranium to muguet. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavor and 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 (S)-citronellyl acetate usage levels up to: | |||
| 15.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 190.00 (μg/capita/day) | ||
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):67601-05-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :6999975 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| [(3S)-3,7-dimethyloct-6-enyl] acetate |
| Chemidplus:0067601052 |