Propyl butyrate
PubChem CID: 7770
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Propyl butyrate, Propyl butanoate, 105-66-8, Butanoic acid, propyl ester, Propyl n-butyrate, n-Propyl-n-butanoate, 1-Propyl butyrate, Butyric acid, propyl ester, n-Propyl butyrate, n-Propanol butyrate, n-Propyl n-butyrate, Butyric Acid Propyl Ester, n-Butyric acid n-propyl ester, FEMA No. 2934, Propyl butyrate (natural), Propylester kyseliny maselne, Propyl ester of butanoic acid, propionyl butyrate, n-propyl butanoate, EINECS 203-320-0, Propylester kyseliny maselne [Czech], UNII-CW590750SQ, BRN 1745552, AI3-06123, CW590750SQ, MFCD00009396, PROPYL BUTYRATE [MI], PROPYL BUTYRATE [FHFI], DTXSID6059318, CHEBI:89719, 4-02-00-00788 (Beilstein Handbook Reference), WE(3:0/4:0), N-butyric aicd n-propyl ester, propyl bytanoate, Propyl nbutyrate, 1Propyl butyrate, Propyl butyrate, 99%, 2-methyl-ethyl butyrate, Butyric acid-propyl ester, Propyl butyrate, >=98%, SCHEMBL125157, DTXCID3032915, LMFA07010417, STL453683, AKOS008947738, Propyl butyrate, natural, >=95%, FG, LS-13335, DB-040646, B0764, NS00013162, Q408216, 203-320-0 |
|---|---|
| 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 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in many fruits, e.g. apple, apricot, banana, melon, papaya etc., also present in Camembert and other cheeses. Flavouring ingredient. Propyl butyrate is found in pomes, milk and milk products, and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | HUAZGNHGCJGYNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | 1-Propyl butyrate, Butanoic acid, propyl ester, Butyric acid, propyl ester, N-butyric acid n-propyl ester, N-propyl butyrate, N-propyl n-butyrate, N-propyl-n-butanoate, Propyl butanoate, Propyl butyrate, Propyl bytanoate, Propyl ester of butanoic acid, Propyl n-butyrate, N-Butyric acid N-propyl ester, N-Propanol butyrate, N-Propyl butyrate, N-Propyl N-butyrate, N-Propyl-N-butanoate, Propyl ester OF butanoic acid, Propyl N-butyrate, 1-Propyl butyric acid, Butanoate, propyl ester, Butyrate, propyl ester, N-Butyrate N-propyl ester, N-Propanol butyric acid, N-Propyl butyric acid, N-Propyl N-butyric acid, N-Propyl-N-butanoic acid, Propyl butanoic acid, Propyl ester OF butanoate, Propyl N-butyric acid, Propyl butyric acid, Propionyl butyric acid, propyl butanoate, propyl butyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl butyrate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3 |
| Smiles | CCCC(=O)OCCC |
| 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 Acalypha Hispida (Plant) Rel Props:Reference:https://doi.org/10.3923/ip.2011.144.148 - 2. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 4. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 5. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686 - 6. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698544