Methyl 2-methylbutyrate
PubChem CID: 13357
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 2-methylbutyrate, 868-57-5, METHYL 2-METHYLBUTANOATE, Butanoic acid, 2-methyl-, methyl ester, METHYL2-METHYLBUTYRATE, Butyric acid, 2-methyl-, methyl ester, Methyl DL-2-Methylbutyrate, Methyl anteisovalerate, Methyl (S)-2-Methylbutanoate, FEMA No. 2719, 2-Methylbutyric acid methyl ester, Methyl alpha-methylbutyrate, Methyl alpha-methylbutanoate, dl-2-Methylbutyric acid methyl ester, Methyl .alpha.-methylbutyrate, Methyl .alpha.-methylbutanoate, OLG4D4939V, DTXSID1052587, (+/-)-Methyl 2-methylbutanoate, 2-methylbutanoic acid methyl ester, Methyl 2-methylbutyrate (natural), EINECS 212-778-0, AI3-34461, Butyric acid, .alpha.-methyl-, methyl ester, DTXCID2031160, CHEBI:88538, 2-Methylbutyric acid-methyl ester, METHYL 2-METHYLBUTYRATE [FCC], METHYL 2-METHYLBUTYRATE [FHFI], METHYL DL-.ALPHA.-METHYLBUTYRATE, (+/-)-METHYL .ALPHA.-METHYLBUTYRATE, .ALPHA.-METHYLBUTYRIC ACID METHYL ESTER, methyl 2-methyl butyrate, 53955-81-0, UNII-OLG4D4939V, MFCD00009335, SCHEMBL108113, Methyl 2-methylbutyrate, 99%, (+/-)-Methyl a-methylbutyrate, CHEMBL2287316, FEMA 2719, a-Methylbutyric acid methyl ester, Methyl (+/-)-2-methylbutanoate, 2-Methylbutyric acid, methyl ester, 2-methyl-butanoic acid methyl ester, AAA86857, 2-Methylbutanoic acid, methyl ester, Tox21_303742, LMFA07010934, METHYL DL-ALPHA-METHYLBUTYRATE, AKOS009117977, alpha-methyl-butyric acid methyl ester, FS-3839, Methyl ester of 2-methyl-butanoic acid, NCGC00357048-01, CAS-868-57-5, (+/-)-METHYL ALPHA-METHYLBUTYRATE, DB-056956, ALPHA-METHYLBUTYRIC ACID METHYL ESTER, CS-0132254, M0758, Methyl 2-methylbutyrate, >=98%, FCC, FG, Methyl 2-methylbutyrate, analytical standard, NS00012916, E75864, EN300-254095, Butanoic acid, 2-methyl-, methyl ester, ( )-, BUTYRIC ACID, ALPHA-METHYL-, METHYL ESTER, Butanoic acid, 2-methyl-, methyl ester, (plusmn)-, Butanoic acid, 2-methyl-, methyl ester, (.+/-.)-, Methyl 2-methylbutyrate, natural, >=98%, FCC, FG, Q24734848, 212-778-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCC=O)OC)))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Methyl (±)-2-Methylbutanoate is a flavouring agent. It is found in many foods, some of which are pomes, potato, pulses, and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCWLYWIFNDCWRZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (±)-2-Methylbutanoic acid methyl ester, FEMA 2719, Methyl 2-methylbutyrate, Methyl (S)-2-Methylbutanoate, Methyl (S)-2-methylbutanoic acid, Methyl (±)-2-methylbutanoic acid, me-2-methylbutanoate, me-2-methylbutyrate, methyl 2-methyl butanoate, methyl 2-methylbutanoate, methyl 2-methylbutyrate, methyl-2-methylbutanoate, methyl-2-methylbutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 2-methylbutyrate |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3197919999999999 |
| Inchi | InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 |
| Smiles | CCC(C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653797 - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.981593 - 3. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292 - 5. Outgoing r'ship
FOUND_INto/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014 - 6. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 7. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 8. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 9. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 10. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608 - 11. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 12. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812 - 13. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 15. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698283 - 16. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699077 - 17. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 18. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:ISBN:9788172362461 - 19. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788172362461 - 20. Outgoing r'ship
FOUND_INto/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005