Isophorone Oxide
PubChem CID: 25121
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| Compound Synonyms | Isophorone oxide, 10276-21-8, 4,4,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-one, 7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl-, Isophorone epoxide, 4,4,5a-trimethylperhydro-1-benzoxiren-2-one, 2,3-Epoxy-3,5,5-trimethyl-1-cyclohexanone, 4,4,6-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, DTXSID00908032, NSC 63367, 2,3-Epoxy-3,5,5-trimethylcyclohexanone, 7-Oxabicyclo(4.1.0)heptan-2-one, 4,4,6-trimethyl-, MFCD00085465, 7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl-, (-)-, Isophorone oxide, 99%, SCHEMBL5432151, DTXCID801337119, KAA27621, NSC63367, NSC-63367, AKOS016010510, AS-68074, CS-0204566, I0805, 3,5,5-Trimethyl-2,3-epoxy-1-cyclohexanone, D91201, EN300-7405450, 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-5-one, 7-Oxabicyclo[4.1.0]heptan-2-one,4,6-trimethyl-, 4,4,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-one #, Z1255475750, 693-050-3 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C9H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROTNQFPVXVZSRL-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.926 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.054 |
| Compound Name | Isophorone Oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5772958 |
| Inchi | InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3 |
| Smiles | CC1(CC(=O)C2C(C1)(O2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients