(+)-2-Ethylhexyl acetate
PubChem CID: 10654786
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| Compound Synonyms | (2S)-2-Ethylhexyl acetate, (+)-2-Ethylhexyl acetate, EINECS 256-556-1, [(2S)-2-ethylhexyl] acetate, 50373-28-9, (2S)-2-Ethylhexyl acetic acid, acetic acid 2-ethyl-hexyl ester, SCHEMBL14625765, CHEBI:88553, Q27160444, 256-556-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-ethylhexyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOYWLLHHWAMFCB-JTQLQIEISA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (+)-2-Ethylhexyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7014615999999996 |
| Inchi | InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1 |
| Smiles | CCCC[C@H](CC)COC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients