Hexyl Formate
PubChem CID: 61177
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| Compound Synonyms | Hexyl formate, n-Hexyl formate, 629-33-4, FORMIC ACID, HEXYL ESTER, n-Hexyl methanoate, Hexyl methanoate, Formic Acid Hexyl Ester, Hexyl formiate, FEMA No. 2570, UNII-9GPU7PGV1G, 9GPU7PGV1G, NSC 4780, EINECS 211-087-1, BRN 1701629, NSC-4780, HEXYL FORMATE [FHFI], DTXSID8060870, FEMA 2570, HEXYLFORMATE, dioxanone n, hexyl ormate, Hexyl formic acid, MFCD00046146, SCHEMBL59493, Hexyl formate, >=97%, FG, CHEMBL2270391, DTXCID3043572, NSC4780, CHEBI:179998, AKOS015902384, LS-13342, DB-003683, H1271, NS00012608, Q3077504, 211-087-1 |
|---|---|
| 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 | CCCCCCOC=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in fruits e.g. apple, grape, peach, strawberry, black tea, licorice and other foods. Flavouring ingredient. Hexyl formate is found in many foods, some of which are peach, apple, fruits, and root vegetables. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl formate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUGPMNMLWKSBRI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.085 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 1.706 |
| Synonyms | FEMA 2570, Formic acid, hexyl ester, Hexyl formate, Hexyl formiate, Hexyl methanoate, N-hexyl formate, N-hexyl methanoate, Hexyl formic acid, N-Hexyl formate, N-Hexyl methanoate, hexyl formate, n-hexylformate |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | Hexyl Formate |
| 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 | -1.8009594 |
| Inchi | InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3 |
| Smiles | CCCCCCOC=O |
| 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 Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 2. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363 - 7. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112