Umbellulone
Basic information
- CAS
24545-81-1- Standard SMILES
CC1=CC(=O)C2(C(C)C)CC12- InChIKey
LTTVJAQLCIHAFV-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Overview
umbellulone has been reported in Mentha spicata, Mentha longifolia, and other organisms with data available.
Names & identifiers
- Preferred name
- Umbellulone
- IUPAC
- 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one
- English name
- Umbellulon
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
24545-81-1X5YT6KCX2U4-Methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-oneBicyclo[3.1.0]hex-3-en-2-one, 4-methyl-1-(1-methylethyl)-NSC-22046Bicyclo(3.1.0)hex-3-en-2-one, 4-methyl-1-(1-methylethyl)-DTXSID408719984-methyl-1-propan-2-ylbicyclo(3.1.0)hex-3-en-2-oneRefChem:193031DTXCID50819604UmbelluloneUmbellulon
Show more names
2-Methyl-5-isopropyl-4-oxobicyclo[3.1.0]hexane-2-ene4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hex-3-en-2-one
3-Thujen-2-oneTHUJEN-2-ONEThuj-3-en-2-oneNSC 22046BRN 20427303-Thujene-2-one4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-one4-Methyl-1-(1-methylethyl)-bicyclo(3.1.0)hex-3-en-2-one
Database identifiers
- CAS
24545-81-1- PubChem CID
- 91195
- DTXSID
DTXSID40871998- UNII
- X5YT6KCX2U
- Nikkaji
- J99.982B
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 250
Experimental & physicochemical properties
SpringerMaterials PropertiesMolecular structure
Physicochemical properties
- Melting point
- 146 · 146-148 °C
- Boiling point
- 220 °C · 220°C (estimate)
- Density
- 0.9572 · 0.9572
- refractive index
- 1.4833 · 1.4833 (estimate)
- Odor
- 10 %indipropylene · at 10.00%indipropylene glycol. minty pungent
- LogP
- 2.063 · 2.063 (est)
- FDA UNII
- 5 YT6KCX2U · X5YT6KCX2U
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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