2-Methylhexyl butanoate
PubChem CID: 71342683
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| Compound Synonyms | 2-Methylhexyl butanoate, 139087-69-7, DTXSID90769412, Butanoic acid, 2-methylhexyl ester, DTXCID00720155 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylhexyl butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNYTWASXBLKADD-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.856 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.049 |
| Compound Name | 2-Methylhexyl butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8043289999999996 |
| Inchi | InChI=1S/C11H22O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h10H,4-9H2,1-3H3 |
| Smiles | CCCCC(C)COC(=O)CCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients