| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 31570-39-5 |
| FDA UNII: | 2WGK4P4230 |
| Category: | natural substances and extractives |
| IUPAC Name: | cembrene A |
| InChI : | InChI=1/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 |
| Std.InChI: | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 |
| InChIKey : | VWSPQDDPRITBAM-KPGNMOGWBK |
| Std.InChIKey: | VWSPQDDPRITBAM-KPGNMOGWSA-N |
| SMILES : | C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C |
| Molar Refractivity : | 90.86 ± 0.3 cm3 (est) |
| Parachor : | 736.6 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.466 ± 0.02 (est) |
| Surface Tension : | 25.5 ± 3.0 dyne/cm (est) |
| Density : | 0.831 ± 0.06 g/cm3 (est) |
| Polarizability : | 36.02 ± 0.5 10-24cm3 (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Soluble in: | |
| water, 4.626e-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: | |||
| natural substances and extractives | |||
| Recommendation for cembrene A usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for cembrene A flavor usage levels up to: | |||
| not for flavor use. | |||
| 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 :5281384 |
| National Institute of Allergy and Infectious Diseases:Data |
| (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene |
| Chemidplus:0031570395 |
| (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5281384 |
| Pubchem (sid): | 135118081 |
| Pherobase: | View |
| (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 |
| CHEBI: | View |
| CHEMBL: | View |
| KEGG (GenomeNet): | C09140 |
| HMDB (The Human Metabolome Database): | Search |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| None Found |
| None Found |
| found in nature |
| neo | cembrene A |
| 1,5,9- | cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (R-(E,E,E))- |
| (R-(E,E,E))-1,5,9- | trimethyl-12-(1-methyl ethenyl)-1,5,9-cyclotetradecatriene |
| 1,5,9- | trimethyl-12-(1-methyl ethenyl)-1,5,9-cyclotetradecatriene |
| (1E,5E,9E,12R)-1,5,9- | trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene |
