Bornyl butyrate
PubChem CID: 97897
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bornyl butyrate, Bornyl butanoate, Borneol, butyrate, Butyric acid, 2-bornyl ester, Bornyl ester of n-butanoic acid, 13109-70-1, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl butanoate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butyrate, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) butanoate, Butanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-, bornylbutyrat, SCHEMBL310464, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrate, FEMA 3907, DTXSID80864364, CHEBI:171780, Butyric acid, 2-bornyl ester (8CI), DB-254095, NS00038973, NS00086339, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrate #, butyric acid 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | CCCC=O)OCCCCC5C)CC5)))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) butanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | VIPNQHBVIDJXJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrate, Borneol, butyrate, Bornyl butanoate, Bornyl butyrate, Bornyl ester of n-butanoic acid, Butyric acid, 2-bornyl ester, Butyric acid, 2-bornyl ester (8CI), Endo-bornyl butyrate, FEMA 3907, Bornyl butyric acid, 1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl butyrate, Bornyl ester OF N-butanoic acid, Butyric acid, 2-bornyl ester (8ci), endo-Bornyl butyrate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butanoic acid, bornyl butyrate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Bornyl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3 |
| Smiles | CCCC(=O)OC1CC2CCC1(C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698440