Basic information
- CAS
1125-12-8- Standard SMILES
CC1C(=O)CC2(C(C)C)CC12- InChIKey
USMNOWBWPHYOEA-UHFFFAOYSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
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.
Names & identifiers
- Preferred name
- 3-Thujanone
- IUPAC
- 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
- English name
- (-)-THUJONE TECH.
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
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
Show more names
(-)-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
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
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
Physicochemical properties
- Boiling point
- 84 · 84-86 °C17 mm Hg(lit.)
- Density
- 0.925 g/mL · 0.925 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.455(lit.)
- Flash point
- 148 °F · 148 °F
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. cedarleaf
- Odor Type
- thujonic
- Merck
- 14 · 14,9392
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
Regulatory InformationChemical: Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- 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
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- T
- safety_code
- 23-26-36/37/39-45
- Hazard statements
- H350
- Precautionary statements
- P501-P202-P201-P280-P308+P313-P405
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
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)]
Applications
Uses3-Thujanone is an essential oil component of Folium Artemisiae Argyi.
Upstream & downstream products
Downstream products
Suppliers26 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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