1-Hydroxy-3-octanone
PubChem CID: 13864714
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| Compound Synonyms | 1-Hydroxy-3-octanone, 1-HYDROXYOCTAN-3-ONE, FEMA 2804, (2s)-hydroxy-3-octanone, SCHEMBL1022555, CHEBI:179949, VGFJNJIGFHOBEJ-UHFFFAOYSA-N, DTXSID801315080, LMFA05000602, 7786-52-9, 971-400-9 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxyoctan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGFJNJIGFHOBEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.762 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.982 |
| Synonyms | FEMA 2804 |
| Compound Name | 1-Hydroxy-3-octanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0374268 |
| Inchi | InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3 |
| Smiles | CCCCCC(=O)CCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Source_db:cmaup_ingredients