Hexenal
PubChem CID: 10460
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| Compound Synonyms | Hexenal, Hex-2-enal, 2-Hexen-1-al, 1335-39-3, 2-hexenaldehyde, 3-propyl-acrolein, hexen-2-al, hexen-2-en-1-al, alpha.beta-Hexylenaldehyd, n-C3H7CH=CHCHO, (E)-2-hexen-1-al, CHEBI:19591, (Z)-2-hexen-1-al, Epitope ID:143637, DTXSID7021609, CHEBI:24578, DTXSID101052718, BCP29149, AKOS025243569, SB85391, NS00080067, D78252, 2-Hexenal pound>>(E)-Hex-2-enal pound>>Leaf aldehyde, 85761-70-2 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | 2-hexenal, also known as hexobarbital, sodium or 3-propyl-acrolein, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-hexenal is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hexenal is a sweet, almond, and apple tasting compound and can be found in a number of food items such as soy bean, burdock, pot marjoram, and common walnut, which makes 2-hexenal a potential biomarker for the consumption of these food products. 2-hexenal can be found primarily in blood, feces, and saliva. 2-hexenal is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.599 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBDOYVRWFFCFHM-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.49 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.258 |
| Synonyms | 2-Hexen-1-al, 3-Propyl acrolein, 3-Propylacrolein, beta-Propyl acrolein, beta-Propylacrolein, FEMA 2560, Hex-2-en-1-al, Hex-2-enal, Hexenal, Hexylenic aldehyde |
| Compound Name | Hexenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2080989999999998 |
| Inchi | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 |
| Smiles | CCCC=CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all