Articles:
2,6,6-trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene
Notes:
from ipomoea pes-caprea. From Rosa damascena and many other sources
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 23726-93-4 beta-Damascenone A terpenic ketone; odorant in fruits, vegetables, honey, wine and beer.
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| CAS Number: | 23726-93-4 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 245-844-2 | |
| FDA UNII: | U66V25TBO0 | |
| Nikkaji Web: | J16.558A | |
| XlogP3-AA: | 3.20 (est) | |
| Molecular Weight: | 190.28566000 | |
| Formula: | C13 H18 O | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance agents
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 |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 92.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 274.00 to 276.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.005000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 231.00 °F. TCC ( 110.56 °C. ) |
| logP (o/w): | 4.042 (est) |
| Soluble in: | |
| alcohol | |
| water, 12.48 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor Type: fruity | |
| Odor Strength: | high , recommend smelling in a 1.00 % solution or less |
| apple rose honey tobacco sweet | |
| Odor Description: at 1.00 % in dipropylene glycol. | apple rose honey tobacco sweet |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| beta-Damascenone
Odor: characteristic Use: A terpenic ketone; odorant in fruits, vegetables, honey, wine and beer. |
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: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| IFRA Critical Effect: | Dermal sensitization | ||
| IFRA: | View Standard | ||
| View IFRA Standards Library for complete information. | |||
| Please review Amendment 49 IFRA documentation for complete information. | |||
| IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%): | |||
| Category 1: Products applied to the lips | |||
| 0.0077 % | |||
| Category 2: Products applied to the axillae | |||
| 0.0023 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 0.046 % | |||
| Category 4: Products related to fine fragrance | |||
| 0.043 % | |||
| Category 5: Products applied to the face and body using the hands (palms), primarily leave-on | |||
| Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on | |||
| 0.011 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 0.011 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 0.011 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 0.011 % | |||
| Category 6: Products with oral and lip exposure | |||
| 0.025 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 0.088 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 0.088 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 0.0045 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 0.084 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 0.30 % | |||
| Category 10B: Household aerosol/spray products | |||
| 0.30 % | |||
| Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate | |||
| Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure | |||
| 0.17 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 0.17 % | |||
| Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin | |||
| No Restriction | |||
| Notes: | |||
| IFRA FLAVOR REQUIREMENTS: | |||
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards. | |||
Safety References:
| EPI System: | View |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 23726-93-4 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5366074 |
| National Institute of Allergy and Infectious Diseases: | Data |
| (E)-1-(2,6,6-trimethyl-1-cyclohexa-1,3-dienyl)but-2-en-1-one | |
| Chemidplus: | 0023726934 |
References:
| (E)-1-(2,6,6-trimethyl-1-cyclohexa-1,3-dienyl)but-2-en-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5366074 |
| Pubchem (sid): | 135019763 |
| Flavornet: | 23726-93-4 |
| Pherobase: | View |
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 |
| CHEBI: | View |
| HMDB (The Human Metabolome Database): | HMDB36572 |
| FooDB: | FDB015480 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
Potential Uses:
| floral | FR | |
| fruit | FR | |
| gardenia | FR | |
| rose | FR | |
| tobacco | FR | |
| tropical | FL |
Occurrence (nature, food, other): note
| basil shoot oil Search Trop Picture | |
| chamomile garden chamomile plant Search Trop Picture | |
| chamomile sweet false chamomile plant Search Trop Picture | |
| fig leaf Search Trop Picture | |
| grape fruit juice Search Trop Picture | |
| herniaria incana lam. oil greece @ 2.30% Data GC Search Trop Picture | |
| honey buckwheat honey PbMd Search PMC Picture | |
| jasminum grandiflorum Search Trop Picture | |
| lemon balm shoot Search Trop Picture | |
| lilac Search Trop Picture | |
| malpighia glabra fruit oil @ 1.20% Data GC Search Trop Picture | |
| olive Search Trop Picture | |
| orthodon dianthera maxim. oil vietnam @ trace% Data GC Search Trop Picture | |
| osmanthus Search Trop Picture | |
| popcorn Search PMC Picture | |
| star fruit fruit Search Trop Picture | |
| tea leaf Search Trop Picture | |
| tomato fruit Search Trop Picture | |
| witch hazel leaf oil @ trace% Data GC Search Trop Picture |
Synonyms:
| 2- | buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)- |
| 2- | buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)- |
| (E)-b- | damascenone |
| trans-beta- | damascenone |
| (E)-1-(2,6,6- | trimethyl-1-cyclohexa-1,3-dienyl)but-2-en-1-one |
| trans-1-(2,6,6- | trimethyl-1-cyclohexa-1,3-dienyl)but-2-en-1-one |
| 2,6,6- | trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene |
| (2E)-1-(2,6,6- | trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one |
| (E)-1-(2,6,6- | trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one |
| trans-1-(2,6,6- | trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one |
| (2E)-1-(2,6,6- | trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one |