Propyl propionate
PubChem CID: 7803
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| Compound Synonyms | PROPYL PROPIONATE, Propyl propanoate, 106-36-5, n-Propyl propionate, Propanoic acid, propyl ester, n-Propyl propanoate, Propionic acid, propyl ester, n-Propyl n-propionate, Propylester kyseliny propionove, FEMA No. 2958, Propyl propionate (natural), Propionic acid n-propyl ester, NSC 72022, Propyl ester of propanoic acid, Propyl-propanoate, UNII-G09TRV00GK, Propionic Acid Propyl Ester, EINECS 203-389-7, G09TRV00GK, Propylester kyseliny propionove [Czech], BRN 1699993, DTXSID4042337, n-Propyl n-propanoate, CHEBI:89828, AI3-24357, NSC-72022, Propionic acid-propyl ester, PROPYL PROPANOATE [MI], PROPYL PROPIONATE [FCC], DTXCID2022337, PROPYL PROPIONATE [FHFI], FEMA 2958, WE(3:0/3:0), 4-02-00-00707 (Beilstein Handbook Reference), n-Propylpropropionate, MFCD00009373, propyl propionic acid, Propyl propanoic acid, N-Propyl propanoic acid, N-Propyl propionic acid, Propanoate, propyl ester, Propionate, propyl ester, Propyl propionate, 99%, Propionate N-propyl ester, N-Propyl N-propionic acid, Propyl ester OF propanoate, SCHEMBL62961, WLN: 3OV2, CHEMBL3185284, NSC72022, Tox21_301107, LMFA07010412, AKOS008947790, Propyl propionate, >=98%, FCC, FG, NCGC00248289-01, NCGC00255007-01, CAS-106-36-5, LS-13177, DB-040686, NS00013167, P0511, F87292, Q3119221, Propyl propionate, natural (US), >=98%, FCC, FG, 203-389-7 |
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| 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)CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient. Propyl propionate is found in black elderberry. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl propanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | MCSINKKTEDDPNK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | FEMA 2958, N-propyl n-propionate, N-propyl propanoate, N-propyl propionate, Propanoic acid, propyl ester, Propionic acid n-propyl ester, Propionic acid, propyl ester, Propyl ester of propanoic acid, Propyl propanoate, Propyl propionate, Propyl-propanoate, Propylester kyseliny propionove, N-Propyl N-propionate, N-Propyl propanoate, N-Propyl propionate, Propionic acid N-propyl ester, Propyl ester OF propanoic acid, N-Propyl N-propionic acid, N-Propyl propanoic acid, N-Propyl propionic acid, Propanoate, propyl ester, Propionate N-propyl ester, Propionate, propyl ester, Propyl ester OF propanoate, Propyl propanoic acid, Propyl propionic acid, propyi propanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl propionate |
| Kingdom | Organic compounds |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3 |
| Smiles | CCCOC(=O)CC |
| 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 Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 2. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all