| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 543724-31-8 |
| FDA UNII: | Search |
| Category: | fragrance agents |
| IUPAC Name: | 3-(dodecyl thio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-butanone |
| InChI : | InChI=1/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3 |
| Std.InChI: | InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3 |
| InChIKey : | LNTJADZLGCWBQH-UHFFFAOYAI |
| Std.InChIKey: | LNTJADZLGCWBQH-UHFFFAOYSA-N |
| SMILES : | CCCCCCCCCCCCSC(C)CC(=O)C1C(C=CCC1(C)C)C |
| Molar Refractivity : | 123.32 ± 0.3 cm3 (est) |
| Parachor : | 1037.4 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.479 ± 0.02 (est) |
| Surface Tension : | 32.3 ± 3.0 dyne/cm (est) |
| Density : | 0.907 ± 0.06 g/cm3 (est) |
| Polarizability : | 48.88 ± 0.5 10-24cm3 (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Soluble in: | |
| water, 2.517e-005 mg/L @ 25 °C (est) | |
| None found |
| None found |
| 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 | |
| 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 3-(dodecyl thio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-butanone flavor usage levels up to: | |||
| not for flavor use. | |||
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):543724-31-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :59304072 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one |
| Chemidplus:0543724318 |
| 3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 59304072 |
| Pubchem (cas): | 543724-31-8 |
| (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 |
| None Found |
| None Found |
| not found in nature |
| 1- | butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)- |
| 3- | dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one |
| 3-( | dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-butanone |
| None found yet. Try the PubMed Search. |
