Isobutyl decanoate
PubChem CID: 121738
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| Compound Synonyms | Isobutyl decanoate, 30673-38-2, 2-methylpropyl decanoate, Decanoic acid, 2-methylpropyl ester, n-Capric acid isobutyl ester, isobutyl caprate, Decanoic acid, isobutyl ester, UNII-ZYU8S7C4T7, ZYU8S7C4T7, ISOBUTYLDECANOATE, EINECS 250-281-0, AI3-33574, DTXSID9067566, CHEBI:87570, Decanoic Acid Isobutyl Ester, SCHEMBL333509, Isobutyl decanoate, AldrichCPR, DTXCID8038229, decanoic acid 2-methyl-propyl ester, MFCD00059259, AKOS030573875, HY-W099618, BS-49082, DB-003690, CS-0152260, D0021, NS00022029, D89580, Q27159738, 250-281-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl decanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C14H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXTPGRJJIGEOOY-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.139 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.572 |
| Compound Name | Isobutyl decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0516312 |
| Inchi | InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3 |
| Smiles | CCCCCCCCCC(=O)OCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients