Hexyl butyrate
PubChem CID: 17525
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| Compound Synonyms | HEXYL BUTYRATE, 2639-63-6, Hexyl butanoate, Butanoic acid, hexyl ester, n-Hexyl butyrate, n-Hexyl butanoate, 1-Hexyl butyrate, Butyric Acid Hexyl Ester, Butyric acid, hexyl ester, n-Hexyl n-butanoate, Hexyl butyrate (natural), FEMA No. 2568, n-Hexyl n-butyrate, EINECS 220-136-6, UNII-74HY6P24G7, BRN 1754469, DTXSID8047559, CHEBI:87559, AI3-33290, 74HY6P24G7, HEXYL BUTYRATE [FCC], n-Butyric acid n-hexyl ester, HEXYL BUTYRATE [FHFI], DTXCID6027559, WE(6:0/4:0), nHexyl butyrate, nHexyl butanoate, 1Hexyl butyrate, nHexyl nbutanoate, Hexyl butyric acid, MFCD00048884, SCHEMBL128437, Hexyl butyrate, >=98%, FG, CHEMBL3182794, Hexyl butyrate, analytical standard, Tox21_302445, LMFA07010419, AKOS015903168, Hexyl butyrate, natural, >=98%, FG, NCGC00256849-01, FH170070, LS-13893, CAS-2639-63-6, B1891, CS-0188267, NS00012599, F71275, Q2928816, 220-136-6 |
|---|---|
| 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 | CCCCCCOC=O)CCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Occurs in many fruits. Hexyl butyrate is found in many foods, some of which are roman camomile, passion fruit, apple, and tea. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.78 |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Logd | 3.277 |
| Synonyms | 1-Hexyl butyrate, Butanoic acid, hexyl ester, Butyric acid, hexyl ester, Hexyl butanoate, Hexyl butyrate, N-hexyl butanoate, n-Hexyl butyrate, N-hexyl n-butanoate, N-hexyl n-butyrate, Hexyl butanoic acid, Hexyl butyric acid, N-Hexyl butanoate, N-Hexyl butyrate, N-Hexyl N-butanoate, N-Hexyl N-butyrate, hexyl butanoate, hexyl butyrate, hexylbutyrate, n-hexyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 | -2.4275615999999998 |
| Inchi | InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 |
| Smiles | CCCCCCOC(=O)CCC |
| 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
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FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.1016/j.bse.2011.12.017 - 3. Outgoing r'ship
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