Butyl butyrate
PubChem CID: 7983
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| Compound Synonyms | Butyl butyrate, 109-21-7, Butyl butanoate, n-Butyl butyrate, Butanoic acid, butyl ester, Butyric Acid Butyl Ester, n-Butyl butanoate, 1-Butyl butyrate, N-BUTYL N-BUTYRATE, Butyl butylate, Butyric acid, butyl ester, Butyl n-butyrate, Butylbutyrate, Butyl butyrate (natural), Butyric acid n-butyl ester, n-Butyl n-butanoate, FEMA No. 2186, CCRIS 6551, butryl butyrate, n-BUTYL-n-BUTYRATE, NSC 8458, EINECS 203-656-8, UNII-1BHV00T1M4, Butyl ester of butanoic acid, n-Butyric acid n-butyl ester, BRN 1747101, AI3-06125, N-BUTYL-BUTYRATE, n-butyric n-butyl ester, NSC-8458, BUTYL BUTYRATE [FCC], BUTYL BUTYRATE [FHFI], 1BHV00T1M4, DTXSID7041702, CHEBI:87429, N-BUTYL N-BUTYRATE [MI], 4-02-00-00789 (Beilstein Handbook Reference), WE(4:0/4:0), butanoic acid butyl ester, butylbutanoate, nButyl butyrate, nButyl butanoate, 1Butyl butyrate, MFCD00009450, Butyl butyrate, 98%, Butyric acid-butyl ester, WLN: 4OV3, SCHEMBL113994, DTXCID5021702, FEMA 2186, NSC8458, Butyl butyrate, analytical standard, AAA10921, LMFA07010418, Butyl butyrate, >=98%, FCC, FG, AKOS009165857, LS-13508, DB-003606, B0757, Butyl butyrate, natural, >=98%, FCC, FG, NS00012028, EN300-52980, A801979, Q2212471, 203-656-8 |
|---|---|
| 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 | CCCCOC=O)CCC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in many fruits, e.g. banana, cherry, melon, plum, also present in gruyere de comte cheese, cider, soybean etc. It is used in fruit flavour compositions Butyl butyrate, or butyl butanoate, is an organic compound which is an ester formed by the condensation of butyric acid and butanol. It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether. Its refractive index is 1.406 at 20 °C. Butyl butyrate is found in many foods, some of which are milk and milk products, pulses, fruits, and alcoholic beverages. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.3 |
| 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 butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUPYJHCZDLZNFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.582 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 2.569 |
| Synonyms | 1-Butyl butyrate, Butanoic acid, butyl ester, Butyl butanoate, Butyl butylate, Butyl butyrate, Butyl ester of butanoic acid, Butyl n-butyrate, Butyric acid, butyl ester, FEMA 2186, N-butyl butanoate, N-butyl butyrate, N-butyl n-butanoate, N-butyl n-butyrate, N-butyl-n-butyrate, N-butyric acid n-butyl ester, N-Butyl butanoate, N-Butyl butyrate, N-Butyric N-butyl ester, N-Butyl butanoic acid, N-Butyl butyric acid, Butyl butyric acid, Butyl ester OF butanoic acid, Butyl N-butyrate, N-Butyl N-butanoate, N-Butyl N-butyrate, N-Butyl-N-butyrate, N-Butyric acid N-butyl ester, Butryl butyric acid, butyl butanoate, butyl butyrate |
| 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 | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 | -1.7115268000000001 |
| Inchi | InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 |
| Smiles | CCCCOC(=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 |
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FOUND_INto/from Zanthoxylum Rubescens (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 183. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Reference: - 184. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Reference: - 186. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tetraspermum (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tsihanimposa (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Zanthoxylum Veneficium (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Zizyphus Vulgaris (Plant) Rel Props:Reference: