(-)-sec-Butyl acetate
PubChem CID: 6950754
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| Compound Synonyms | (-)-sec-Butyl acetate, (2R)-2-Acetoxybutane, (-)-2-Butyl acetate, sec-Butyl acetate, (-)-, sec-Butyl acetate L-form [MI], Acetic acid, (1R)-1-methylpropyl ester, UNII-KU2W9MR8SY, KU2W9MR8SY, 54657-08-8, Acetic acid (R)-sec-butyl ester, r-2-butyl acetate, SCHEMBL1214198, Q27282437 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-butan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCKVNWZUADLDEH-RXMQYKEDSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.886 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.565 |
| Compound Name | (-)-sec-Butyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4457919999999997 |
| Inchi | InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3/t5-/m1/s1 |
| Smiles | CC[C@@H](C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients