Hex-3-en-1-yl butanoate
PubChem CID: 61839
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| Compound Synonyms | hex-3-en-1-yl butanoate, hex-3-enyl butanoate, 3-Hexenyl butanoic acid, Hex-trans-3-enyl butyrate, 2142-93-0, (E)-3-hexen-1-yl butyrate, butanoic acid 3-hexenyl ester, Hex-trans-3-enyl butyric acid, DTXSID00860181, AKOS028109291 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | 3-hexenyl butanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-hexenyl butanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexenyl butanoate can be found in tea, which makes 3-hexenyl butanoate a potential biomarker for the consumption of this food product. 3-hexenyl butanoate may be a unique S.cerevisiae (yeast) metabolite. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-3-enyl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCHOPXVYTWUHDS-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 7.0 |
| Synonyms | 3-Hexenyl butanoic acid, Hex-trans-3-enyl butyric acid |
| Compound Name | Hex-3-en-1-yl butanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.1408624 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3 |
| Smiles | CCCC(=O)OCCC=CCC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all