Butyl 2-methyl butyrate
PubChem CID: 61812
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| Compound Synonyms | Butyl 2-methylbutyrate, Butyl 2-methylbutanoate, 15706-73-7, Butanoic acid, 2-methyl-, butyl ester, n-butyl 2-methylbutyrate, butyl 2-methyl butyrate, n-Butyl-2-methylbutyrate, alpha-Butyl 2-methylbutylate, FEMA No. 3393, n-Butyl 2-methyl butyrate, Butyric acid, 2-methyl-, butyl ester, n-Butyl-2-methylbutyrate (natural), EINECS 239-798-2, W313K2V7PG, DTXSID4047046, AI3-33622, butyl 2-methyl-butanoate, DTXCID2027046, CHEBI:88964, BUTYL 2-METHYL BUTYRATE [FCC], WE(4:0/4:0(2Me)), N-BUTYL 2-METHYL BUTYRATE [FHFI], utyl 2-methylbutyrate, FEMA 3393, UNII-W313K2V7PG, BUTYL-2-METHYLBUTYRATE, MFCD00042902, starbld0009586, Fema3393, SCHEMBL310458, CHEMBL3186269, Tox21_302310, LMFA07010507, AKOS015914011, Butyl 2-methylbutyrate, >=97%, FG, NCGC00256298-01, AS-77427, Butyl 2-methylbutyrate, analytical standard, CAS-15706-73-7, B6101, CS-0447440, NS00012051, D95649, Q27161059, 239-798-2 |
|---|---|
| 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 | CCCCOC=O)CCC))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, Q03181, P04792, P19838 |
| Iupac Name | butyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTKQNSSMCDLVQV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.529 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.598 |
| Synonyms | alpha-Butyl 2-methylbutylate, Butanoic acid, 2-methyl-, butyl ester, Butyl 2-methylbutanoate, Butyl 2-methylbutyrate, BUTYL-2-METHYLBUTYRATE, Butyric acid, 2-methyl-, butyl ester, FEMA 3393, n-Butyl 2-methyl butyrate, n-butyl 2-methylbutyrate, n-Butyl-2-methylbutyrate, Butyl 2-methylbutanoic acid, BUTYL-2-methylbutyrATE, N-Butyl 2-methyl butyrate, N-Butyl 2-methylbutyrate, N-Butyl-2-methylbutyrate, Butyl 2-methyl-butanoic acid, butyl 2-methylbutanouate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl 2-methyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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 | -2.1701942 |
| Inchi | InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3 |
| Smiles | CCCCOC(=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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all