Pentyl octanoate
PubChem CID: 61185
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| Compound Synonyms | Pentyl octanoate, Amyl octanoate, 638-25-5, Amyl caprylate, Amyl n-Octanoate, OCTANOIC ACID, PENTYL ESTER, Amyl octoate, Amyl octylate, Pentyl octylate, N-Amyl octanoate, n-Caprylic acid n-amyl ester, N-Amyl n-octanoate, FEMA No. 2079, FEMA 2079, 1KWP15429R, EINECS 211-328-0, NSC 23940, NSC-23940, AMYL OCTANOATE [FCC], AMYL OCTANOATE [FHFI], AI3-24295, DTXSID5060932, CHEBI:165637, Pentyl n-Octanoate, MFCD00048919, n-Octanoic Acid Amyl Ester, UNII-1KWP15429R, n-amyl caprylate, starbld0009577, Octanoic acid,pentylester, Fema2079, octanoic acid pentyl ester, SCHEMBL333103, DTXCID0044107, N-Amyl octanoate, >=98%, FG, NSC23940, LMFA07010992, AKOS024438013, HY-W127548, AS-75578, CS-0185773, NS00011975, O0028, WE(5:0/8:0), E79203, Q27252552, 211-328-0 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCC=O)OCCCCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Inchi Key | GJWGZSBNFSBUPX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| State | Liquid |
| Synonyms | Amyl caprylate, Amyl octanoate, Amyl octanoate, mixture of isomers, Amyl octoate, Amyl octylate, FEMA 2079, N-amyl n-octanoate, N-amyl octanoate, N-caprylic acid n-amyl ester, Octanoic acid, pentyl ester, Pentyl octanoate, Pentyl octylate, Pentyl octanoic acid, Amyl octanoate, mixture OF isomers, N-Amyl N-octanoate, N-Amyl octanoate, N-Caprylic acid N-amyl ester, amyl octanoate, pentyl octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Pentyl octanoate |
| Kingdom | Organic compounds |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| 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/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCC(=O)OCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878