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sec-butyl-3-methyl but-2-ene thioate
General Material Information
| Preferred name | sec-butyl-3-methyl but-2-ene thioate |
| Trivial Name | S-(1-Methylpropyl) 3-methyl-2-butenethioate |
| Short Description | 3-methylthiocrotonic acid, S-sec-butyl ester |
| Formula | C9 H16 O S |
| CAS Number | 34322-09-3 |
| ECHA Number | 251-938-4 |
| FDA UNII | AJD6235QYA |
| Nikkaji Number | J287.901H |
| xLogP3-AA | 3.40 (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 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
| Beijing Lys Chemicals | Moellhausen |
| Taytonn ASCC |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 172.29072570801 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.881 to 7.931 |
| Refractive Index | 1.501 to 1.507 @ 20 °C |
| Boiling Point | 185 to 187°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.022 mmHg @ 25 °C |
| Vapor Density | 5.9 |
| Flash Point TCC Value | 60.56 °C TCC |
| logP (o/w) | 3.219 est |
| Solubility | |
| alcohol | Yes |
| water, 84.61 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| green, grassy, herbal, spicy | |
| General comment | At 0.10 % in dipropylene glycol. green grassy herbal spicy |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Balsam , Galbanum , Fresh outdoors |
| Flavoring purposes | Capsicum , Green , Herbal , Spice |
| Other purposes | Grass |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| 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 sec-butyl-3-methyl but-2-ene thioate usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):34322-09-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :118148 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| S-butan-2-yl 3-methylbut-2-enethioate |
| Chemidplus:0034322093 |