Butyl isovalerate
PubChem CID: 7981
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| Compound Synonyms | BUTYL ISOVALERATE, Butyl 3-methylbutanoate, 109-19-3, n-Butyl isovalerate, 1-Butyl isovalerate, Butyl isopentanoate, Butyl 3-methylbutyrate, Butyl isovalerianate, Butanoic acid, 3-methyl-, butyl ester, Isovaleric acid, butyl ester, n-Butyl isopentanoate, n-Butyl 3-methylbutanoate, FEMA No. 2218, Butyl isovalerate (natural), NSC 6187, HSDB 6383, UNII-4UX6V9QM2J, EINECS 203-654-7, 4UX6V9QM2J, BRN 1752803, n-Butyl iso-valerate, AI3-33584, NSC-6187, BUTYL 3-METHYL BUTYRATE, BUTYL ISOVALERATE [FCC], 1-Methylbutyl 3-methylbutanoate, BUTYL 3-METHYL BUTANOATE, BUTYL ISOVALERATE [FHFI], BUTYL ISOVALERATE [HSDB], DTXSID9047621, N-BUTYL 3-METHYLBUTYRATE, 3-Methylbutyric acid butyl ester, FEMA 2218, 3-02-00-00698 (Beilstein Handbook Reference), Butyl isovalerate, natural, 98%, FG, Isovaleric Acid Butyl Ester, nButyl isovalerate, 1Butyl isovalerate, nButyl isopentanoate, MFCD00048775, Butyl 3methylbutyrate, Butyl 3methylbutanoate, nButyl 3methylbutanoate, Butyl 3-methylbutanoate #, Butyl 3-methylbutanoic acid, SCHEMBL95383, FEMA No 2218, DTXCID7027621, CHEBI:89723, 3-methylbutanoic acid butyl ester, NSC6187, WLN: 4OV1Y1 & 1, 1-Methylbutyl 3-methylbutanoic acid, Butanoic acid, 3methyl, butyl ester, LMFA07010652, AKOS016009800, Butyl isovalerate, >=98%, FCC, FG, BS-49168, B3718, NS00012049, Q27161913, 203-654-7 |
|---|---|
| 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 | Butyl 3-methylbutanoate is used in fruit flavouring. It is found in alcoholic beverages, milk and milk products, and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYWJSCLAAPJZEF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.215 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.247 |
| Synonyms | 1-Butyl isovalerate, Butanoic acid, 3-methyl-, butyl ester, Butyl 3-methylbutanoate, Butyl 3-methylbutyrate, Butyl isopentanoate, Butyl isovalerate, Butyl isovalerianate, FEMA 2218, n-Butyl 3-methylbutanoate, n-Butyl isopentanoate, n-Butyl isovalerate, Butyl 3-methylbutanoic acid, N-Butyl 3-methylbutanoate, N-Butyl isopentanoate, N-Butyl isovalerate, 1-Methylbutyl 3-methylbutanoic acid, butyl 3-methylbutanoate, butyl isopentanoate, butyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl isovalerate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0819942 |
| Inchi | InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3 |
| Smiles | CCCCOC(=O)CC(C)C |
| 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 Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698374 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699747 - 4. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 6. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all