Hexyl isononanoate
PubChem CID: 57354351
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| Compound Synonyms | Hexyl isononanoate, 84878-29-5, EINECS 284-420-1, HEXYL 7-METHYLOCTANOATE, SCHEMBL21385002, LVSHDMOMAPXAMA-UHFFFAOYSA-N, DTXSID401005166 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl 7-methyloctanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C15H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVSHDMOMAPXAMA-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.045 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.714 |
| Compound Name | Hexyl isononanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.129298599999999 |
| Inchi | InChI=1S/C15H30O2/c1-4-5-6-10-13-17-15(16)12-9-7-8-11-14(2)3/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCOC(=O)CCCCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients