1-Octen-3-one
PubChem CID: 61346
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| Compound Synonyms | 1-OCTEN-3-ONE, Oct-1-en-3-one, 4312-99-6, Vinyl amyl ketone, Amyl vinyl ketone, Pentyl vinyl ketone, FEMA No. 3515, 1-octene-3-one, n-Amyl vinyl ketone, UNII-7LT7Z4Q9XR, EINECS 224-327-5, 7LT7Z4Q9XR, n-pentyl vinyl ketone, DTXSID5047162, Octen-3-one, 1, AI3-37821, DTXCID3027162, CHEBI:88900, FEMA 3515, 1-OCTEN-3-ONE [FHFI], Oct1en3one, Amyl Vinyl Ketone, Pentyl Vinyl Ketone, Vinyl Amyl Ketone, n-Amyl Vinyl Ketone, MFCD00036558, SCHEMBL84084, 1-Octen-3-one, 96%, SCHEMBL6081600, CHEMBL3186486, 1-Octen-3-one, analytical standard, Tox21_302710, BBL103313, LMFA12000011, STL557123, AKOS007930624, DS-8605, NCGC00256809-01, CAS-4312-99-6, DB-003194, NS00047965, O0382, D71008, Q5074300, 1-Octen-3-one, 50 wt. % in 1-octen-3-ol, stabilized, FG |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCC=O)C=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Mushroom flavour component (shiitake, matsutake)and is also present in cranberry, melon, cape gooseberry, peas, potato, mustards, wheat bread, other breads, coriander seed, dill basil varieties and soybean. Contributes to aroma of cooked artichokes (Cynara scolymus) and many other foods Oct-1-en-3-one (CH2=CHC(=O)(CH2)4CH3), also known as 1-octen-3-one, is the odorant that is responsible for the typical metallic smell of metals and blood coming into contact with skin. Oct-1-en-3-one has a strong metallic mushroom-like odor with an odor detection threshold of 0.03 - 1.12 µg/m³ and it is the main compound responsible for the "smell of metal", followed by decanal (smell: orange skin, flowery) and nonanal (smell: tallowy, fruity). Oct-1-en-3-one is the degradative reduction product of the chemical reaction of skin lipid peroxides and Fe2+. Skin lipid peroxides are formed from skin lipid by oxidation, either enzymatically by lipoxygenases or by air oxygen. Oct-1-en-3-one is a ketone analog of the alkene 1-octene. 1-Octen-3-one is found in many foods, some of which are pulses, fruits, herbs and spices, and potato. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oct-1-en-3-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Superclass | Organooxygen compounds |
| Subclass | Alpha,beta-unsaturated carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLTVSWGXIAYTHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -2.032 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.165 |
| Synonyms | 1-octene-3-one, Amyl vinyl ketone, FEMA 3515, Oct-1-en-3-one, octen-3-one, 1, Pentyl vinyl ketone, Vinyl amyl ketone, 1-Nonen-3-one, 1-Octene-3-one, Octen-3-one, 1, 1-octen-3-one, amyl vinyl ketone |
| Substituent Name | Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC(C)=O |
| Compound Name | 1-Octen-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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 | -1.8359337999999998 |
| Inchi | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 |
| Smiles | CCCCCC(=O)C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
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