Allyl hexanoate
PubChem CID: 31266
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Allyl hexanoate, 123-68-2, Allyl caproate, Hexanoic acid, 2-propenyl ester, 2-PROPENYL HEXANOATE, 2-Propenyl n-hexanoate, Hexanoic acid, 2-propen-1-yl ester, Hexanoic acid, allyl ester, prop-2-enyl hexanoate, Allyl n-caproate, Allyl n-hexanoate, Allyl hexanoate (natural), Allylester kyseliny kapronove, FEMA No. 2032, CCRIS 6549, AllOCOPen, prop-2-en-1-yl hexanoate, EINECS 204-642-4, NSC 20962, UNII-3VH84A363D, BRN 1761920, AI3-02950, NSC-20962, ALLYL HEXANOATE [FCC], ALLYL HEXANOATE [FHFI], DTXSID1047653, EC 204-642-4, 3VH84A363D, 4-02-00-00924 (Beilstein Handbook Reference), allylhexanoate, Allylester kyseliny kapronove [Czech], MFCD00038339, Hexanoic Acid Allyl Ester, SCHEMBL21086, ALLYL CAPROATE [INCI], WLN: 5VO2U1, CHEMBL2229585, DTXCID9027653, FEMA 2032, CHEBI:171771, AAA12368, NSC20962, Allyl hexanoate, analytical standard, LMFA07010747, AKOS015907976, Allyl hexanoate, >=98%, FCC, FG, CS-W014336, AS-75459, DB-062176, A2179, NS00005721, Allyl hexanoate, natural, >=98%, FCC, FG, A50641, Q3270746, 204-642-4 |
|---|---|
| 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 | CCCCCC=O)OCC=C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in baked potato, pineapple and mushrooms. It is used in artificial pineapple flavourings |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl hexanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | RCSBILYQLVXLJG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-Propenyl hexanoate, 2-Propenyl n-hexanoate, Allocopen, Allyl caproate, Allyl hexanoate, Allyl n-caproate, Allyl n-hexanoate, Allylester kyseliny kapronove, FEMA 2032, Hexanoic acid, 2-propen-1-yl ester, Hexanoic acid, 2-propenyl ester, Hexanoic acid, allyl ester, 2-Propenyl hexanoic acid, 2-Propenyl N-hexanoate, Allyl N-caproate, Allyl N-hexanoate, allyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl hexanoate |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| 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/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 |
| Smiles | CCCCCC(=O)OCC=C |
| 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:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573 - 3. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081