Propyl formate
PubChem CID: 8073
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| Compound Synonyms | PROPYL FORMATE, 110-74-7, Formic acid, propyl ester, n-Propyl formate, Propyl methanoate, Formiate de propyle, propylformate, Propylester kyseliny mravenci, FEMA No. 2943, Formiate de propyle [French], UNII-WO1ARV6GTW, WO1ARV6GTW, HCOOCH2CH2CH3, Propyl ester of formic acid, EINECS 203-798-0, Propylester kyseliny mravenci [Czech], UN1281, n-Propyl methanoate, BRN 1739272, AI3-24243, PROPYL FORMATE [MI], PROPYL FORMATE [FCC], PROPYL FORMATE [FHFI], DTXSID3059391, FEMA 2943, 4-02-00-00026 (Beilstein Handbook Reference), Formic Acid Propyl Ester, propyl ormate, nPropyl formate, Propyl formates, propyl form ate, Propyl formic acid, Formiatos de propilo, MFCD00003295, Propyl formate, 97%, Propyl formate, >=97%, Propyl formates [UN1281] [Flammable liquid], CHEMBL2270393, DTXCID6033166, CHEBI:173323, Formiatos de propilo (Spanish DOT), STL280312, AKOS015892831, DB-040939, F0058, NS00021517, Propyl formates [UN1281] [Flammable liquid], Q421045, 203-798-0 |
|---|---|
| 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 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient. Propyl formate is found in pineapple and apple. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 34.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl formate |
| 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 | KFNNIILCVOLYIR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.783 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 1.117 |
| Synonyms | FEMA 2943, Formiate de propyle, Formic acid, propyl ester, HCOOCH2CH2CH3, N-propyl formate, N-propyl methanoate, Propyl ester of formic acid, Propyl formate, Propyl formates, Propyl formates [UN1281] [Flammable liquid], Propyl methanoate, Propylester kyseliny mravenci, Propyl formic acid, N-Propyl formate, N-Propyl methanoate, Propyl ester OF formic acid, n-propyl formate |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | Propyl formate |
| 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 | -0.7111571999999999 |
| Inchi | InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 |
| Smiles | CCCOC=O |
| Nring | 3.0 |
| 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 Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all