Propyl isovalerate
PubChem CID: 11176
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| Compound Synonyms | PROPYL ISOVALERATE, Propyl 3-methylbutanoate, 557-00-6, Butanoic acid, 3-methyl-, propyl ester, Propyl isopentanoate, Isovaleric acid, propyl ester, Propyl 3-methylbutyrate, Propyl isovalerianate, FEMA No. 2960, Propyl isovalerate (natural), EINECS 209-148-2, n-Propyl iso-valerate, UNII-802KM69CKR, BRN 1747146, 802KM69CKR, AI3-33613, 3-Methylbutanoic acid, propyl ester, FEMA 2960, PROPYL ISOVALERATE [FHFI], DTXSID70204230, Butanoic acid, 3-methyl-, propyl ester (9CI), n-Propyl methylbutyrate, Propyl 3-methylbutanoate #, Propyl 3-methylbutanoic acid, SCHEMBL133737, CHEBI:89725, 3-methylbutyric acid propyl ester, DTXCID70126721, 3-methylbutanoic acid propyl ester, LMFA07011003, AKOS008947870, DB-024214, CS-0453597, NS00022372, Propyl isovalerate, natural (US), >=98%, FG, Q27161915, 209-148-2 |
|---|---|
| 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 | CCCOC=O)CCC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Propyl 3-methylbutanoate is used in fruit flavouring. It is found in milk and milk products and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSJMDWFAADPNAX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.73 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.727 |
| Synonyms | 3-methylbutanoic acid, propyl ester, Butanoic acid, 3-methyl-, propyl ester, Butanoic acid, 3-methyl-, propyl ester (9CI), FEMA 2960, Isovaleric acid, propyl ester, N-propyl iso-valerate, Propyl 3-methylbutanoate, Propyl 3-methylbutyrate, Propyl isopentanoate, Propyl isovalerate, Propyl isovalerianate, Propyl 3-methylbutanoic acid, 3-Methylbutanoic acid, propyl ester, Butanoic acid, 3-methyl-, propyl ester (9ci), N-Propyl iso-valerate, propyl 3-methylbutanoate, propyl isovalerate, propyl-3-methylbutanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 | -1.8342267999999997 |
| Inchi | InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
| Smiles | CCCOC(=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 Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all