[1R-(1R*,4R*,6R*,10S*)]-4,12,12-Trimethyl-9-methylen-5-oxatricyclo[8.2.0.04,6]dodecan
beta-Caryophyllene epoxide
Grundinformationen
- CAS
1139-30-6- Standard-SMILES
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C- InChIKey
NVEQFIOZRFFVFW-SFDCQRBFSA-N- Summenformel
- C15H24O
- Durchschnittliche Molmasse
- 220,35 g/mol
- Monoisotopische Masse
- 220,18271539
Überblick
beta-Caryophyllene epoxide has been reported in Solidago canadensis, Apium graveolens, and Pandanus tectorius with data available.
Namen und Bezeichner
- Bevorzugter Name
- beta-Caryophyllene epoxide
- IUPAC
- (1R,4R,6S,10R)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
- Lokaler Name
- [1R-(1R*,4R*,6R*,10S*)]-4,12,12-Trimethyl-9-methylen-5-oxatricyclo[8.2.0.04,6]dodecan
- Englischer Name
- Caryophyllene oxide
- Summenformel
- C15H24O
- Molmasse
- 220.35
Namen und Synonyme
RefChem:1079627(1R,4R,6S,10R)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo(8.2.0.04,6)dodecanebeta-Caryophyllene epoxideCaryophyllene epoxide.beta.-Caryophyllene epoxide(-)-Epoxydihydrocaryophyllene(-)-.beta.-Caryophyllene oxideCHEMBL1513806SCHEMBL213499314,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane, (1R,4R,6R,10S)-NVEQFIOZRFFVFW-SFDCQRBFSA-N(-)-5-Oxatricyclo[8.2.0.0(4,6)]dodecane,4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]-
Weitere Namen anzeigen
(-)-CARYOPHYLLENE OXIDE(-)-Caryophyllene oxide(-)-EPOXYCARYOPHYLLENECaryophylene oxideCaryophyllene oxyde(-)-beta-Caryophyllene epoxideCARYLOPHYLLENE OXIDEbeta-Caryophyllene oxidecaryophyleneoxide
TNP00297NCGC00017355-01
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 12,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 330
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBiological Agents -> Plant Oils and Extracts
Flavoring AgentsEU Flavoring substances
Physical DescriptionFine colorless crystals; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 62 · 62-63 °C(lit.)
- Siedepunkt
- 301.3 °C · 301.3°C (rough estimate)
- Dichte
- 0.96 · 0.96
- Brechungsindex
- 1.4956 · 1.4956
- FEMA
- 4085 · 4085 | BETA-CARYOPHYLLENE OXIDE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Gefahrenhinweise
Hazards Summary
Emergency treatment: Essential oils; Essential oils can cause CNS depression and aspiration pneumonia after ingestion; Commercial products of essential oils usually contain concentrations of 1% to 20%, and a potentially toxic exposure is 5-15 mL; [HSDB] Moderate irritant on skin of rabbits; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and eye irritant; [MSDSonline]
Sicherheitsdaten
- F
- 1-10
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29109000
- RTECS-Nr.
- RP5530000
- risk_code
- 36/38
- hazard_code
- Xi
- safety_code
- 26
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 1139-30-6(Hazardous Substances Data)
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as a fragrance and flavoring agent; Extracted from peucedanum dhana seeds; [HSDB]
Anwendungen
OccurrenceReported found in Nepeta betonicifolia C.A. Meyer oil Turkey (39.20%), geranium rose-scented oil (Pelargonium spp.) Cuba (14.70%), melissa oil (9.99%), guava leaf oil Cuba (8.20%), etc.
Verwendenβ-Caryophyllene Epoxide, and its derivatives has shown to have microbial transformation and butyrylcholinesterase inhibitory activity. It is also the main active constituent of essential oils obtained from various plants, used for flavoring and fragrances.
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