2-Hexenyl propionate, (2E)-
PubChem CID: 5352463
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| Compound Synonyms | 53398-80-4, trans-2-Hexenyl propionate, Propionic Acid trans-2-Hexen-1-yl Ester, 2-Hexenyl propanoate, (E)-2-Hexenyl propionate, (E)-2-Hexenyl propanoate, [(E)-hex-2-enyl] propanoate, (E)-Hex-2-enyl propionate, 2-HEXEN-1-OL, PROPANOATE, (E)-, trans-2-Hexen-1-yl Propionate, (2E)-hex-2-en-1-yl propanoate, 2-Hexen-1-ol, propanoate, (2E)-, 2-Hexenyl propionate, (2E)-, EINECS 258-513-2, (2E)-2-Hexenyl propionate, 2-Hexenyl propionate, 2-Hexen-1-ol, 1-propanoate, (2E)-, AI3-35969, trans-2-Hexenyl n-propionate, PROPIONICACIDTRANS-2-HEXEN-1-YLESTER, F3851R4663, FEMA NO. 3932, (E)-2-Hexen-1-ol, propanoate, DTXSID30886051, 2-HEXENYL PROPIONATE, TRANS-, FEMA NO. 3778, 2E-, (E)-2-HEXENYL PROPIONATE [FHFI], UNII-F3851R4663, MFCD00036545, trans-2-Hexenyl propanoate, trans-Hex-2-enyl Propanoate, SCHEMBL873462, SCHEMBL873463, trans-2-HEXENYLPROPIONATE, (E)-2-Hexen-1-ol propanoate, CHEBI:87682, FEMA 3932, LPWKTEHEFDVAQS-VOTSOKGWSA-, DTXCID70909975, Cycloheptyl dipropylamidocyanidophosphate, NS00012591, P0884, D92035, Q27159826, InChI=1/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+ |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | LPWKTEHEFDVAQS-VOTSOKGWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 11.0 |
| Compound Name | 2-Hexenyl propionate, (2E)- |
| Description | 2-hexenyl propionate, also known as trans-2-hexenyl propionic acid or (E)-2-hexen-1-ol, propanoate, 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). 2-hexenyl propionate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hexenyl propionate has an apple, fruity, and green taste. |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-2-enyl] propanoate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -1.949795 |
| Inchi | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+ |
| Smiles | CCC/C=C/COC(=O)CC |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C9H16O2 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients