Benzyl 2-methylbutyrate
PubChem CID: 91849
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| Compound Synonyms | Benzyl 2-methylbutyrate, Benzyl 2-methylbutanoate, 56423-40-6, BENZYL-2-METHYLBUTYRATE, Butanoic acid, 2-methyl-, phenylmethyl ester, EINECS 260-169-3, Benzyl2-Methylbutyrate-d3, DTXSID3052226, benzyl 2-methyl butyrate, Benzyl D-2-methylbutyrate, Benzyl 2-methylbutanoate #, Benzyl 2-methylbutanoic acid, SCHEMBL873471, DTXCID5030797, methyl-butyric acid benzyl ester, CHEBI:229067, 2-methyl-butyric acid benzyl ester, AKOS006242616, DB-318728, NS00022387, Q67879710, Z237551464, 260-169-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCC=O)OCcccccc6)))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Benzyl 2-methylbutanoate is a member of the class of compounds known as benzyloxycarbonyls. Benzyloxycarbonyls are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl 2-methylbutanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl 2-methylbutanoate can be found in spearmint, which makes benzyl 2-methylbutanoate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTKDIBUNVYIPOD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Benzyl 2-methylbutanoate, Benzyl 2-methylbutyrate, Benzyl D-2-methylbutyrate, Butanoic acid, 2-methyl-, phenylmethyl ester, benzyl 2-methyibutyrate, benzyl 2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl 2-methylbutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.915442457142857 |
| Inchi | InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 |
| Smiles | CCC(C)C(=O)OCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 4. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 5. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005