Ethyl acetate-1-13C
PubChem CID: 12206859
Connections displayed (default: 10).
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| Compound Synonyms | Ethyl acetate-1-13C, 3424-59-7, DTXSID80480447, Ethyl acetate(1-13c), DTXCID80431257, AKOS015915703, Ethyl acetate-1-13C, 99 atom % 13C, 686-133-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 49.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEKOWRVHYACXOJ-AZXPZELESA-N |
| Fcsp3 | 0.75 |
| Logs | -4.266 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.034 |
| Compound Name | Ethyl acetate-1-13C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 89.0558 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 89.0558 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 89.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7203098000079999 |
| Inchi | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i4+1 |
| Smiles | CCO[13C](=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients