Methyl propionate
PubChem CID: 11124
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| Compound Synonyms | METHYL PROPIONATE, Methyl propanoate, 554-12-1, Propanoic acid, methyl ester, Methyl propylate, Methylpropionate, Propionic acid, methyl ester, Propionate de methyle, PROPIONIC ACID METHYL ESTER, FEMA No. 2742, FEMA Number 2742, Propanoic acid methyl ester, Methyl Propionate (natural), NSC 9375, HSDB 5688, formyl propionate, EINECS 209-060-4, UNII-NB21C0D33W, Methylester kyseliny propionove, BRN 1737628, NB21C0D33W, AI3-10621, NSC-9375, MFCD00009306, Methyl ester of propanoic acid, DTXSID7027201, CHEBI:89873, 4-02-00-00704 (Beilstein Handbook Reference), WE(1:0/3:0), Propionate de methyle [French], UN1248, Methylester kyseliny propionove [Czech], methyl proprionate, Methyl propionate, 99%, C2H5COOCH3, Propionic acid-methyl ester, WLN: 2VO1, METHYL PROPANOATE [MI], DTXCID507201, CHEMBL3183973, METHYL PROPIONATE [FHFI], METHYL PROPIONATE [HSDB], FEMA 2742, NSC9375, Methyl propionate, >=98%, FG, Tox21_200730, LMFA07010410, Methyl propionate, analytical standard, AKOS008908807, UN 1248, NCGC00248813-01, NCGC00258284-01, CAS-554-12-1, DB-003724, Methyl propionate, purum, >=99.0% (GC), NS00012985, P0508, S0301, EN300-70278, A830633, Methyl propionate [UN1248] [Flammable liquid], Q418391, B64DF78F-37BE-4C30-A4DB-6EB6AD7FDD52, InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H, 209-060-4, 308065-15-8 |
|---|---|
| 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)OC |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJUFJBKOKNCXHH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -0.263 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 0.573 |
| Synonyms | FEMA 2742, Methyl ester of propanoic acid, Methyl propanoate, Methyl propionate, Methyl propylate, Propanoic acid, methyl ester, Propionic acid, methyl ester, Methyl propionic acid, Methyl ester OF propanoic acid, methyl propanoate, methyl propionate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| 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 | -0.7834572 |
| Inchi | InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 |
| Smiles | CCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
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FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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