(E)-Hex-3-enyl propionate
PubChem CID: 5352977
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| Compound Synonyms | (E)-Hex-3-enyl propionate, 53398-81-5, [(E)-hex-3-enyl] propanoate, 3-Hexenyl propionate, (3E)-, NZ4EH67031, EINECS 258-514-8, UNII-NZ4EH67031, e-3-hexenyl propanoate, (3E)-3-hexenyl propionate, Hex-trans-3-enyl propionate, SCHEMBL649881, SCHEMBL2774150, (E)-3-Hexen-1-ol, propanoate, DTXSID201037426, TRANS-3-HEXENYL PROPANOATE, TRANS-3-HEXENYL PROPIONATE, AKOS015903009, Propanoic acid, (E)-3-hexenyl ester, LS-13684, DB-247245, NS00090030, 3-HEXEN-1-OL, 1-PROPANOATE, (3E)-, Q27285114 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Hex-trans-3-enyl propionate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hex-trans-3-enyl propionate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-3-enyl propionate can be found in tea, which makes hex-trans-3-enyl propionate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-3-enyl] propanoate |
| Nih Violation | False |
| Class | Carboxylic acids and derivatives |
| Xlogp | 2.4 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Carboxylic acid derivatives |
| Molecular Formula | C9H16O2 |
| Inchi Key | LGTLDEUQCOJGFP-AATRIKPKSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | (3E)-Hex-3-en-1-yl propanoic acid, Hex-trans-3-enyl propionic acid |
| Compound Name | (E)-Hex-3-enyl propionate |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ |
| Smiles | CC/C=C/CCOC(=O)CC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Carboxylic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all