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Chemical structure of Megastigmatrienone (mixed isomers)

GC91893

Megastigmatrienone (mixed isomers)

Also known as 4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one

Megastigmatrienone (mixed isomers) is a mixture of isomers of megastigmatrienone, a compound that has the aroma of tobacco

ChemicalCAS13215-88-8MW190.3FormulaC13H18O
CAS number
13215-88-8
Molecular weight
190.3
Formula
C13H18O
Solubility
DMSO： Soluble： ≥10 mg/ml,Ethanol： Soluble： ≥10 mg/ml,Methanol： Slightly Soluble： 0·1–1 mg/ml
InChIKey
CBQXHTWJSZXYSK-UHFFFAOYSA-N
Catalogue number
GC91893
Brand
GLPBIO
Computed properties PubChem CID 107631 · XLogP 2.6 · TPSA 17.1 Ų · H-bond donors 0
XLogP
2.6
TPSA
17.1 Ų
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
1
Heavy atoms
14

SMILES CC=CC=C1C(=CC(=O)CC1(C)C)C

Computed descriptors from PubChem (CID 107631), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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