Butyl hexanoate
PubChem CID: 12294
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| Compound Synonyms | Butyl hexanoate, 626-82-4, Butyl caproate, Hexanoic acid, butyl ester, N-BUTYL HEXANOATE, Hexanoic Acid Butyl Ester, n-Butyl caproate, n-Caproic acid n-butyl ester, n-Butyl n-hexanoate, FEMA No. 2201, Butyl ester of hexanoic acid, EBK588Q27T, NSC-4022, n-Caproic acid-n-butyl ester, BUTYL HEXANOATE [FHFI], DTXSID8060824, CHEBI:89561, FEMA 2201, WE(4:0/6:0), BUTYL HEXANOATE [USP-RS], BUTYL HEXANOATE (USP-RS), Butyl hexanoic acid, MFCD00053804, SCHEMBL48779, Butyl caproate, NSC 4022, Butyl hexanoate, >=98%, FG, DTXCID0043422, NSC4022, Butyl hexanoate, analytical standard, LMFA07010436, AKOS015904473, CS-W010768, LS-13891, H0107, NS00012042, Q3135039, Butyl caproate, Butyl hexanoate, NSC 4022, n-Butyl hexanoate, Butyl hexanoate, United States Pharmacopeia (USP) Reference Standard, 210-964-6 |
|---|---|
| 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 | CCCCCC=O)OCCCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etcand is) also present in beer, apple brandy and plum wine. It is used in fruit flavourings. Butyl hexanoate is found in many foods, some of which are fruits, pomes, alcoholic beverages, and citrus. |
| 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 | butyl hexanoate |
| 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 | RPRPDTXKGSIXMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.646 |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Logd | 3.355 |
| Synonyms | Butyl caproate, Butyl caprylate, Butyl ester of hexanoic acid, Butyl hexanoate, FEMA 2201, Hexanoic acid, butyl ester, N-butyl caproate, N-butyl hexanoate, N-butyl n-hexanoate, N-caproic acid n-butyl ester, Butyl ester OF hexanoic acid, Hexanoic acid butyl ester, N-Butyl caproate, N-Butyl hexanoate, N-Butyl N-hexanoate, N-Caproic acid N-butyl ester, Butyl caproic acid, Butyl caprylic acid, Butyl ester OF hexanoate, Hexanoate butyl ester, Hexanoate, butyl ester, N-Butyl caproic acid, N-Butyl hexanoic acid, N-Butyl N-hexanoic acid, N-Caproate N-butyl ester, Butyl hexanoic acid, (2Z)-4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate, Morellic acid, Isomorellate, butyl hexanoate, butyl-hexanoate, butylhexanoate |
| Substituent Name | Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl hexanoate |
| 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 | -2.4338615999999997 |
| Inchi | InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 |
| Smiles | CCCCCC(=O)OCCCC |
| 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 Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199911/12)14:6<411::aid-ffj854>3.0.co;2-u - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 6. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699833 - 8. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 9. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699552