Grundinformationen
- CAS
1125-12-8- Standard-SMILES
CC1C(=O)CC2(C(C)C)CC12- InChIKey
USMNOWBWPHYOEA-UHFFFAOYSA-N- Summenformel
- C10H16O
- Durchschnittliche Molmasse
- 152,23 g/mol
- Monoisotopische Masse
- 152,12011513
Überblick
Thujone is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a cyclic terpene ketone and a thujane monoterpenoid.
Namen und Bezeichner
- Bevorzugter Name
- 3-Thujanone
- IUPAC
- 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
- Lokaler Name
- 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-on
- Englischer Name
- (-)-THUJONE TECH.
- Summenformel
- C10H16O
- Molmasse
- 152.23
Namen und Synonyme
3-Thujanone1125-12-8Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-DTXSID208594764-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-oneBicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-oneRefChem:1068853DTXCID90209404Tanacetone1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-oneChrysanthone
Weitere Namen anzeigen
(-)-thujoneThujone (α- and β- mixture)Thujone-a+b(-)-THUJONE TECH.(-)-THUJONE TECH.(1S,4R)-thujan-3-oneThujone (alpha- and beta- mixture)4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-3-one
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-oneTHUJAN-3-ONE1-Isopropyl-4-methylbicyclo(3.1.0)hexan-3-oneThujone trans(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one.beta.-Thujone3-Thujone(E)-Thujone
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 207
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesMolecular structure
Fragrances
Fragrance substance (Thujone) -> IFRA amendment 49
Fragrance Ingredient (Bicyclo[3.1.0]_hexan-_3-_one, 4-_methyl-_1-_(1-_methylethyl)_-) -> IFRA transparency List
Boiling Point200.00 to 201.00 °C. @ 760.00 mm Hg
Physikochemische Eigenschaften
- Siedepunkt
- 84 · 84-86 °C17 mm Hg(lit.)
- Dichte
- 0.925 g/mL · 0.925 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.455(lit.)
- Flammpunkt
- 148 °F · 148 °F
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light orange to Yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. cedarleaf
- Geruchsart
- thujonic
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory InformationChemical: Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 2914.29.5000
- risk_code
- 23/24/25-36/37/38-42/43
- hazard_code
- T
- safety_code
- 23-26-36/37/39-45
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
IFRA Fragrance Standards
Thujone
1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one; 3-Thujanone, (1s,4r,5r)-(-)-; α-Thujone; β-Thujone
IFRA_STD_102.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use ClassificationFragrance Ingredients
General Manufacturing InformationBicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-: INACTIVE
Restriction Limits in the Finished Product (%)
0.11 [Products applied to the lips]
0.21 [Products applied to the axillae]
0.032 [Products applied to the face/body using fingertips]
1.4 [Products related to fine fragrances]
0.095 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.032 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
Verwenden3-Thujanone is an essential oil component of Folium Artemisiae Argyi.
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