Isoamyl propionate
PubChem CID: 7772
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| Compound Synonyms | Isoamyl propionate, 105-68-0, 3-Methylbutyl propanoate, ISOAMYL PROPANOATE, Isopentyl propionate, 3-Methylbutyl propionate, Isopentyl propanoate, Isopentyl alcohol, propionate, 1-Butanol, 3-methyl-, propanoate, iso-Pentyl propionate, Propionic acid, isopentyl ester, 3-Methyl-1-butyl propanoate, FEMA No. 2082, 1-Butanol, 3-methyl-, 1-propanoate, NSC 7932, Isoamyl propionate (natural), EINECS 203-322-1, BRN 1747359, iso-Amyl n-propionate, UNII-2A8739M82Z, AI3-33594, NSC-7932, 2A8739M82Z, WE(4:0(3Me)/3:0), Propionic Acid Isoamyl Ester, DTXSID5047613, CHEBI:87419, FEMA 2082, ISOAMYL PROPIONATE [FHFI], MFCD00048611, 1-Butanol, propanoate, Isopentyl propanoic acid, Isopentyl propionic acid, 3-Methylbutyl propanoic acid, 3-Methylbutyl propionic acid, propionic acid isopentyl ester, SCHEMBL126952, DTXCID3027613, NSC7932, LMFA07010573, AKOS015907837, Isoamyl propionate, mixture of isomers, Isoamyl propionate, >=98%, FCC, FG, LS-13518, I0677, NS00012664, Isoamyl propionate, natural, >=98%, FCC, FG, Q10869280 |
|---|---|
| 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 | CCC=O)OCCCC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | It is used in food flavouring. 3-Methylbutyl propanoate is found in roman camomile and apple. |
| Classyfire Subclass | Carboxylic acid derivatives |
| 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 | 3-methylbutyl propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAOGXQMKWQFZEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.34 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.651 |
| Synonyms | 1-Butanol, 3-methyl-, 1-propanoate, 1-Butanol, 3-methyl-, propanoate, 3-methyl-1-butyl propanoate, 3-Methylbutyl propanoate, 3-Methylbutyl propionate, Dioleyl maleate, FEMA 2082, Iso-amyl n-propionate, Iso-pentyl propionate, Isoamyl propanoate, Isoamyl propionate, Isopentyl alcohol, propionate, Isopentyl propanoate, Isopentyl propionate, Propionic acid, isopentyl ester, 3-Methylbutyl propionic acid, Isopentyl propanoic acid, Isopentyl propionic acid, 3-Methylbutyl propanoic acid, 3-Methyl-1-butyl propanoate, iso-Amyl N-propionate, iso-Pentyl propionate, isoamyl propionate, isopentyl propanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl propionate |
| 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 | -1.9980267999999999 |
| Inchi | InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3 |
| Smiles | CCC(=O)OCCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026 - 8. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699400 - 10. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all