2-Methylbutyl 2-methylbutyrate
PubChem CID: 17129
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-METHYLBUTYL 2-METHYLBUTYRATE, 2445-78-5, 2-Methylbutyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 2-methylbutyl ester, FEMA No. 3359, Butyric acid, 2-methyl-, 2-methylbutyl ester, UNII-HYC739X7BP, dl-2-Methylbutyric acid 2-methylbutyl ester, HYC739X7BP, 2-methyl butyl 2-methyl butyrate, 2-Methylbutanoic acid, 2-methylbutyl ester, EINECS 219-497-2, 2-methylbutanoic acid 2-methyl butyl ester, FEMA 3359, DTXSID40862947, 2-Methyl buthyl 2-methyl butanoate, 2-Methylbutanoic acid 2-methylbutyl ester, 2-METHYLBUTYL 2-METHYLBUTYRATE [FHFI], (+/-)-2-METHYLBUTYL 2-METHYLBUTYRATE, 2-METHYL BUTANOIC ACID-2-METHYL BUTYL ESTER, MFCD00059395, starbld0016613, SCHEMBL1172359, DTXCID70811645, CHEBI:179543, 2-Methylbutyl DL-2-Methylbutyrate, LMFA07010723, AKOS015903350, D-2-METHYLBUTYL 2-METHYLBUTYRATE, AS-60348, 2-methyl-butyric acid 2-methyl-butyl ester, DB-046452, CS-0328246, M0578, NS00047710, 2-Methylbutyl 2-methylbutyrate, >=95%, FG, 2-Methylbutyl 2-methylbutyrate, natural, 98%, D91360, 2-Methylbutyl 2-methylbutyrate, natural, >=98%, FG, Q27280159, 219-497-2 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCOC=O)CCC))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | 2-Methylbutyl 2-methylbutanoate is a flavouring ingredient. It is found in essential oil of hops (Humulus lupulus) and odorous component of grapes Vaccinium vitis-idaea. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVYFCGRBIREQLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.544 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.127 |
| Synonyms | 2-Methyl buthyl 2-methyl butanoate, 2-methylbutanoic acid 2-methyl butyl ester, 2-methylbutanoic Acid, 2-methylbutyl Ester, 2-Methylbutyl 2-methylbutanoate, 2-Methylbutyl 2-methylbutyrate, Butanoic acid, 2-methyl-, 2-methylbutyl ester, Butyric acid, 2-methyl-, 2-methylbutyl ester, dl-2-Methylbutyric acid 2-methylbutyl ester, FEMA 3359, 2-Methylbutyl 2-methylbutanoic acid, 2-Methylbutanoic acid 2-methyl butyl ester, 2-Methylbutanoic acid, 2-methylbutyl ester, DL-2-Methylbutyric acid 2-methylbutyl ester, (syn_2-methylbutyl 2-methyl butanoate), 2-methyibutyl-2-methyl butyrate, 2-methyl butyl-2-methyl butyrate, 2-methyl-butyl-2-methyl-butyrate, 2-methyl-butyr-2-aldehyde, 2-methylbutyl 2-methyl butyrate, 2-methylbutyl 2-methylbutyrate, butanoic acid-2-methyl,2-methyl butyl ester, butanoic acid-3-methyl,2-methylbutyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylbutyl 2-methylbutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5280616 |
| Inchi | InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)COC(=O)C(C)CC |
| Nring | 0.0 |
| 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 Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 11. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 16. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700114