Amyl propionate
PubChem CID: 12217
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| Compound Synonyms | Pentyl propionate, n-Pentyl propionate, Pentyl propanoate, AMYL PROPIONATE, 624-54-4, Amyl propanoate, Propanoic acid, pentyl ester, Pentyl propanate, n-Amyl propionate, n-Pentyl propanoate, Propionic acid, pentyl ester, n-Amyl propionate (natural), NSC 7931, EINECS 210-852-7, BRN 1747102, N-Amyl n-propionate, AI3-24356, NSC-7931, propionic acid pentyl ester, 826P0596UJ, DTXSID4041606, CHEBI:87373, Propionic acid, pentyl ester (6CI,7CI,8CI), EC 210-852-7, UNII-826P0596UJ, NPentyl Propionate, MFCD00048849, Tri Pentyl Propionate, Tri NPentyl Propionate, Tri N-Pentyl Propionate, Pentyl propionate, >=99%, SCHEMBL20847, DTXCID2021606, NSC7931, AKOS015902810, LS-13517, NS00002743, Q3050158, 210-852-7 |
|---|---|
| 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)CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient Pentyl propanoate is an organic compound which is the ester formed by the condensation of pentanol and propanoic acid. It is also known as apricot essence. |
| Classyfire Subclass | Carboxylic acid derivatives |
| 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 | pentyl propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWSRVQVEYJNFKQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.523 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 2.337 |
| Synonyms | Amyl propanoate, Amyl propionate, N-amyl n-propionate, N-amyl propionate, N-pentyl propanoate, N-pentyl propionate, Pentyl propanate, Pentyl propanoate, Pentyl propionate, Propanoic acid, pentyl ester, Propionic acid, pentyl ester, Propionic acid, pentyl ester (6CI,7CI,8CI), N-Pentyl propionate, Propionic acid pentyl ester, Amyl propionic acid, N-Pentyl propionic acid, Propionate pentyl ester, Pentyl propanoic acid, N-Amyl N-propionate, N-Amyl propionate, N-Pentyl propanoate, Propionic acid, pentyl ester (6ci,7ci,8ci), amyl propionate |
| Substituent Name | Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Amyl propionate |
| 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 | -2.0832268000000003 |
| Inchi | InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3 |
| Smiles | CCCCCOC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699400 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all