Articles:
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(2S,4aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
Notes:
Constit. of the rhizomes of Acorus calamus (sweet flag)
| CAS Number: | 39012-15-2 |  3D/inchi
|
| FDA UNII: | G6Z260XW5R | |
| Nikkaji Web: | J16.500J | |
| XlogP3-AA: | 3.90 (est) | |
| Molecular Weight: | 220.35548000 | |
| Formula: | C15 H24 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: natural substances and extractives
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 299.00 to 300.00 °C. @ 760.00 mm Hg (est) |
| Vapor Pressure: | 0.001000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 251.00 °F. TCC ( 121.70 °C. ) (est) |
| logP (o/w): | 4.342 (est) |
| Soluble in: | |
| water, 4.034 mg/L @ 25 °C (est) | |
| Similar Items: note | |
| acolamone | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| None found |
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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | natural substances and extractives | ||
| Recommendation for isoacolamone usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for isoacolamone 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 : | 5318492 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (2S,4aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one | |
| Chemidplus: | 0039012152 |
References:
| (2S,4aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5318492 |
| Pubchem (sid): | 39292524 |
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): | HMDB35720 |
| FooDB: | FDB014444 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| calamus leaf oil @ 3.62% Data GC Search Trop Picture | |
| calamus rhizome oil @ 3.25% Data GC Search Trop Picture |
Synonyms:
| (2S,4aR)-4a,8- | dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one |
| 1(2H)- | naphthalenone, 3,4,4a,5,6,8a-hexahydro-4a,8-dimethyl-2-(1-methylethyl)-, (2S,4aR)- |
| (2S,4aR)-2-iso | propyl-4a,8-dimethyl-3,4,4a,5,6,8a-hexahydro-1(2H)-naphthalenone |