β-Methylionone β-Methylionone
Structural formula
| Business number | 03KV |
|---|---|
| Molecular formula | C14H22O |
| Molecular weight | 206.32 |
| label |
(1E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one, 5-(2,6,6-Trimethyl-1-cyclohexenyl)-4-penten-3-one, Alicyclic compounds |
Numbering system
CAS number:127-43-5
MDL number:MFCD00019412
EINECS number:None
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
None
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 66.33
2. Molar volume (cm3/mol): 220.1
3. Isotonic specific volume (90.2K ): 530.4
4. Surface tension (dyne/cm): 33.7
5. Polarizability (10-24cm3): 26.29
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 3.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 2
6. Topological molecular polar surface area (TPSA): 17.1
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 305
10. Number of isotope atoms : 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the chemical bond configuration Number of centers: 1
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None