Cyclohexyl butyrate
PubChem CID: 243783
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyclohexyl butyrate, 1551-44-6, Cyclohexyl butanoate, Butanoic acid, cyclohexyl ester, Cyclohexanyl butyrate, Butyric acid, cyclohexyl ester, Cyclohexyl n-butyrate, FEMA No. 2351, Cyclohexanol butanoate, Butyric Acid Cyclohexyl Ester, CCRIS 6553, n-Butyric acid cyclohexyl ester, EINECS 216-290-9, UNII-FHH53Z3I16, NSC 53950, BRN 2083414, FHH53Z3I16, AI3-06059, NSC-53950, DTXSID8061769, VZHUBBUZNIULNM-UHFFFAOYSA-, CYCLOHEXYL BUTYRATE [FHFI], 4-06-00-00037 (Beilstein Handbook Reference), BUTANOIC ACID CYCLOHEXYL ESTER, Cyclohexylbutyrate, MFCD00046354, CYCLOHEXYL-N-BUTYRATE, SCHEMBL397795, DTXCID4034994, FEMA 2351, CHEBI:180203, Cyclohexyl butyrate, >=98%, FG, NSC53950, LMFA07010824, AKOS005207196, AS-60720, DB-043258, B0758, CS-0187347, NS00012158, D88681, Q27277990, 216-290-9 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCC=O)OCCCCCC6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexyl butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | VZHUBBUZNIULNM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Butanoic acid, cyclohexyl ester, Butyric acid, cyclohexyl ester, Cyclohexanol butanoate, Cyclohexanyl butyrate, Cyclohexyl butanoate, Cyclohexyl butyrate, Cyclohexyl n-butyrate, Cyclohexyl-n-butyrate, FEMA 2351, N-butyric acid cyclohexyl ester, Cyclohexyl butanoic acid, Cyclohexyl N-butyrate, Cyclohexyl-N-butyrate, N-Butyric acid cyclohexyl ester, cyclohexyl butanoate (standard) |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Cyclohexyl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3 |
| Smiles | CCCC(=O)OC1CCCCC1 |
| 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 Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603