Pentyl formate
PubChem CID: 12529
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| Compound Synonyms | Amyl formate, Pentyl formate, 638-49-3, Formic acid, pentyl ester, n-Amyl formate, n-Pentyl methanoate, N-PENTYL FORMATE, Amyl methanoate, Pentyl methanoate, m-Pentyl formate, FEMA No. 2068, Formic Acid n-Amyl Ester, EINECS 211-340-6, NSC 72023, BRN 1743363, UNII-P46O2510D8, AI3-24242, 1-PENTYL FORMATE, NSC-72023, P46O2510D8, AMYL FORMATE [FCC], AMYL FORMATE [FHFI], DTXSID2047698, Amyl formate fcc, Amylformiat, pentyl ormate, nPentyl formate, nPentyl methanoate, 3-Pentanol formate, MFCD00040440, UN1109, Formic Acid Amyl Ester, formic acid pentyl ester, WLN: VHO5, Methanoic acid, pentyl ester, SCHEMBL28169, Amyl formate, >=95%, FG, DTXCID0027696, FEMA 2068, CHEBI:173428, NSC72023, AKOS024390830, DB-054564, F0049, NS00011969, Q3077515 |
|---|---|
| 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 | CCCCCOC=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in strawberry fruit, tomato, fried cured pork, cognac and honey. It is used in fruit food flavouring |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl formate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | DIQMPQMYFZXDAX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | 3-Pentanol formate, Amyl formate, Amyl methanoate, FEMA 2068, Formic acid n-amyl ester, Formic acid, pentyl ester, M-pentyl formate, Methanoic acid, pentyl ester, N-amyl formate, N-pentyl formate, N-pentyl methanoate, Pentyl formate, Pentyl methanoate, Pentyl formic acid, Formic acid N-amyl ester, m-Pentyl formate, N-Amyl formate, N-Pentyl formate, N-Pentyl methanoate, amyl formate |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | Pentyl formate |
| 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/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3 |
| Smiles | CCCCCOC=O |
| 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 Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172362461