n-Amyl butyrate
PubChem CID: 10890
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| Compound Synonyms | PENTYL BUTYRATE, Amyl butyrate, Pentyl butanoate, 540-18-1, n-Amyl butyrate, Butanoic acid, pentyl ester, Amyl butanoate, 1-Pentyl butyrate, n-Pentyl butanoate, Butyric acid, pentyl ester, n-Pentyl n-butyrate, n-Pentyl butyrate, Amyl butyrate (natural), FEMA No. 2059, Butanoic acid pentyl ester, UNII-3Q2JP0VD8J, NSC 7935, EINECS 208-739-2, N-Amyl n-butyrate, BRN 1752307, DTXSID4041604, CHEBI:87684, AI3-06124, Pentyl butanoate, 9CI, N-Amyl butyrate, 8CI, NSC-7935, AMYL BUTYRATE [FCC], 3Q2JP0VD8J, AMYL BUTYRATE [FHFI], N-AMYL BUTYRATE [MI], DTXCID2021604, FEMA 2059, amylbutyrat, Amyl butyric acid, Amyl butanoic acid, Pentyl butanoic acid, MFCD00048850, N-Amyl butyric acid, Butyric Acid Amyl Ester, n-Butyric acid n-amyl ester, WLN: 5OV3, SCHEMBL117196, Amyl butyrate, >=98%, FG, CHEMBL3183048, NSC7935, Tox21_302013, LMFA07010989, AKOS015903371, SFE 5:0/4:0, NCGC00255424-01, CAS-540-18-1, B0755, NS00011958, Q419484 |
|---|---|
| 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 | CCCCCOC=O)CCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in banana, apple and apricot fruits. It is used in food flavouring Pentyl butyrate, also known as pentyl butanoate or amyl butyrate, is an ester that is formed when pentanol is reacted with butyric acid, usually in the presence of sulfuric acid as a catalyst. This ester has a smell reminiscent of pear or apricot. This chemical is used as an additive in cigarettes. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | pentyl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFNJLPHOBMVMNS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.267 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 2.977 |
| Synonyms | 1-Pentyl butyrate, Amyl butanoate, Amyl butyrate, Butanoic acid, pentyl ester, Butyric acid, pentyl ester, FEMA 2059, N-amyl butyrate, n-Amyl butyrate, 8CI, N-amyl n-butyrate, N-pentyl butanoate, N-pentyl butyrate, N-pentyl n-butyrate, Pentyl butanoate, 9CI, Pentyl butyrate, N-Amyl butyrate, Amyl butanoic acid, Amyl butyric acid, N-Amyl butyric acid, Pentyl butanoic acid, N-Amyl butyrate, 8ci, N-Amyl N-butyrate, N-Pentyl butanoate, N-Pentyl butyrate, N-Pentyl N-butyrate, Pentyl butanoate, 9ci, amyl-butyrate, amylbutyrate, pentyl butanoate, pentyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | n-Amyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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 | -2.0852942 |
| Inchi | InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 |
| Smiles | CCCCCOC(=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
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9788172362140 - 5. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all