Pentyl Hexanoate
PubChem CID: 10886
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| Compound Synonyms | PENTYL HEXANOATE, Amyl hexanoate, 540-07-8, Amyl caproate, n-Amyl caproate, Hexanoic acid, pentyl ester, Amyl capronate, Pentyl caproate, Amyl hexoate, valeryl hexanoate, Amyl hexanoate (natural), n-Amyl n-hexanoate, Hexanoic Acid Pentyl Ester, FEMA No. 2074, Pentyl ester hexanoic acid, EINECS 208-732-4, n-Caproic acid n-amyl ester, UNII-5M61M1AL1H, NSC 46119, BRN 1760251, 5M61M1AL1H, DTXSID0047581, AI3-06030, NSC-46119, AMYL HEXANOATE [FHFI], N-AMYL CAPROATE [MI], DTXCID8027581, FEMA 2074, WE(5:0/6:0), Pentyl hexanoic acid, MFCD00027281, Valeryl hexanoic acid, Hexanoic Acid Amyl Ester, SCHEMBL333234, Amyl hexanoate, >=98%, FG, CHEMBL3187784, CHEBI:179383, Amyl hexanoate, analytical standard, NSC46119, NSC53794, Tox21_302698, LMFA07010437, NSC-53794, AKOS024319273, NCGC00256827-01, CAS-540-07-8, DB-052452, CS-0362574, H0106, NS00011971, Q7165332 |
|---|---|
| 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 | CCCCCOC=O)CCCCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Pentyl hexanoate is found in pineapple and soursop. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl hexanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRFZKAGPPQGDDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.359 |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Logd | 3.661 |
| Synonyms | 12-tricosanone, Amyl caproate, Amyl capronate, Amyl hexanoate, Amyl hexoate, FEMA 2074, Hexanoic acid, pentyl ester, N-amyl caproate, N-amyl n-hexanoate, Pentyl caproate, Pentyl ester hexanoic acid, Pentyl hexanoate, Pentyl hexanoic acid, 12-Tricosanone, N-Amyl caproate, N-Amyl N-hexanoate, Valeryl hexanoic acid, amyl hexanoate, amyl-caproate, pentyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Pentyl Hexanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| 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 | -2.7950289999999987 |
| Inchi | InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCC(=O)OCCCCC |
| Nring | 0.0 |
| 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 Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 3. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699833 - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 7. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408