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3-Hexanone

PubChem CID: 11509

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Compound Synonyms 3-HEXANONE, Hexan-3-one, 589-38-8, Ethyl propyl ketone, 3-Oxohexane, Aethylpropylketon, Ethyl n-propyl ketone, 3-Hexanone (natural), FEMA No. 3290, Aethylpropylketon [German], BRN 1738025, EINECS 209-645-4, DTXSID2021608, CHEBI:89891, P601A79G79, 3-HEXANONE [FHFI], DTXCID501608, 4-01-00-03301 (Beilstein Handbook Reference), 63072-44-6, 3-Hexanone, analytical standard, PENTANONE, METHYL-, 3Oxohexane, UNII-P601A79G79, Hexanone-(3), MFCD00009402, 3Hexanone (natural), 3-Hexanone, 98%, 3-Hexanone, >=97%, n-C3H7COC2H5, SCHEMBL107318, CHEMBL3184187, Tox21_201119, LMFA12000049, AKOS009158136, NCGC00248927-01, NCGC00258671-01, CAS-589-38-8, LS-13175, DB-053289, H0115, NS00012458, D90801, EN300-107420, Q223076, 209-645-4
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 CCCC=O)CC
Heavy Atom Count 7.0
Classyfire Class Organooxygen compounds
Description 3-hexanone, also known as ethyl propyl ketone or (E)-2-hexene-4-one, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 3-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-hexanone is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexanone is a sweet, ether, and fruity tasting compound and can be found in a number of food items such as cereals and cereal products, common verbena, green zucchini, and oriental wheat, which makes 3-hexanone a potential biomarker for the consumption of these food products. 3-hexanone can be found primarily in feces and urine. 3-Hexanone (ethyl propyl ketone) is an organic compound with the formula C6H12O. It is a ketone used as a solvent and as a chemical intermediate .
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 57.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hexan-3-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.2
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C6H12O
Prediction Swissadme 0.0
Inchi Key PFCHFHIRKBAQGU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Logs -0.653
Rotatable Bond Count 3.0
State Liquid
Logd 0.531
Synonyms 3-Oxohexane, Ethyl N-propyl ketone, Ethyl propyl ketone, Hexan-3-one, 3-hexanone, hexan-3-one
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name 3-Hexanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 100.089
Formal Charge 0.0
Monoisotopic Mass 100.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 100.16
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 -1.0504981999999998
Inchi InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
Smiles CCCC(=O)CC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ketones
Np Classifier Superclass Fatty acyls

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