Butyl propionate
PubChem CID: 11529
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| Compound Synonyms | Butyl propionate, 590-01-2, Butyl propanoate, N-BUTYL PROPIONATE, Propanoic acid, butyl ester, n-Butyl propanoate, Propionic Acid Butyl Ester, Propionic acid, butyl ester, Butyl propionate (natural), n-Butyl n-propionate, FEMA No. 2211, n-butylpropionate, UNII-2NXC4AK99E, NSC 8449, EINECS 209-669-5, UN1914, Butyl ester of propanoic acid, BRN 1700932, DTXSID5027223, AI3-24352, NSC-8449, 2NXC4AK99E, DTXCID907223, BUTYL PROPIONATE [FHFI], N-BUTYL PROPIONATE [MI], CHEBI:89831, FEMA 2211, 4-02-00-00708 (Beilstein Handbook Reference), UN 1914, MFCD00009448, propanoic acid butyl ester, nButyl propanoate, nButyl proprionate, n-butyl proprionate, butyl propionic acid, Butyl propanoic acid, Tri Butyl Propionate, Tri NButyl Propionate, Tri N-Butyl Propionate, BUTYL PROPIONATES, Butyl propionate, 99%, Propionic acid-butyl ester, Butyl propionate [UN1914] [Flammable liquid], Propionic acid n-butyl ester, SCHEMBL26794, CHEMBL3561586, Butyl propionate, >=98%, FG, NSC8449, Tox21_201691, Butyl propionate, analytical standard, AKOS015907872, NCGC00249097-01, NCGC00259240-01, CAS-590-01-2, NS00012066, P0502, Butyl propionate [UN1914] [Flammable liquid], A832103, Q2726127, 209-669-5 |
|---|---|
| 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)CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.0 |
| 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 propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTMVHUNTONAYDX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.963 |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Logd | 1.762 |
| Synonyms | Butyl ester of propanoic acid, Butyl propanoate, Butyl propionate, Butyl propionate [UN1914] [Flammable liquid], FEMA 2211, N-butyl n-propionate, N-butyl propanoate, N-butyl propionate, Propanoic acid, butyl ester, Propionic acid, butyl ester, Butyl propionic acid, Butyl ester OF propanoic acid, N-Butyl N-propionate, N-Butyl propanoate, N-Butyl propionate, N-Butylpropionate, Butyl propanoic acid, butyl propanoate, butyl propionate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| 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 | -1.6338594 |
| Inchi | InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3 |
| Smiles | CCCCOC(=O)CC |
| 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 Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477 - 3. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 4. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812 - 6. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all