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Methyl vinyl ketone

PubChem CID: 6570

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Compound Synonyms METHYL VINYL KETONE, 3-Buten-2-one, 78-94-4, but-3-en-2-one, Butenone, Vinyl methyl ketone, Methylene acetone, 2-Butenone, Methylvinylketon, Acetyl ethylene, 1-Buten-3-one, Methylvinylketone, 3-Butene-2-one, Methyl ethenyl ketone, Methylvinyl ketone, 3-Butenone-2, Acetone, methylene-, Ketone, methyl vinyl, gamma-Oxo-alpha-butylene, Methyl-vinyl-cetone, 3-oxo-1-butene, but-1-en-3-one, delta(sup 3)-2-Butenone, UN1251, CCRIS 3423, HSDB 716, CHEBI:48058, methylvinylcetone, 3-Oxobutene, g-oxo-a-Butylene, NSC 4853, buten-2-one, EINECS 201-160-6, UNII-AR7642I1MP, 3-Butenen-2-one, DTXSID3025671, AI3-16048, Delta(3)-2-butenone, NSC-4853, CH2=CHCOCH3, MFCD00008777, 25038-87-3, .DELTA.3-2-BUTENONE, AR7642I1MP, DTXCID205671, Methyl vinyl ketone, stabilized, CHEMBL1600824, METHYL VINYL KETONE [MI], EC 201-160-6, .DELTA.-OXO-.ALPHA.-BUTYLENE, UN 1251, UN-1251, 3-Buten-2-one (90%) (Stabilized with <1% Hydroquinone), Methylvinylketon [German], METHYL VINYL KETONE, (STABILIZED), METHYL VINYL KETONE, [STABILIZED], Methyl-vinyl-cetone [French], 2Butenone, 3-butenone, 3Butene2one, methyl vinylketone, methyl-vinylketone, methylvinyl-ketone, 1Buten3one, 3Buten2one, 3Butenone2, but-3-enone, metyl vinyl ketone, 3-oxo-l-butene, Acetone, methylene, methly vinyl ketone, methyl-vinyl-ketone, gammaOxoalphabutylene, 1-butene-3-one, delta3-2-Butenone, 1-Propen-3-one, 3-oxo-but-1-ene, delta(sup 3)2Butenone, 3-2-BUTENONE, .gamma.-Oxo-.alpha.-butylene, Methyl vinyl ketone, stabilised, WLN: 1V1U1, DELTA-OXO-ALPHA-BUTYLENE, NSC4853, AAA07894, BCP24759, DELTA (SUP 3)-2-BUTENONE, Tox21_200363, BDBM50245462, LMFA12000018, STL299803, AKOS000120352, CAS-78-94-4, NCGC00091118-01, NCGC00091118-02, NCGC00257917-01, M0460, NS00004153, 3-Buten-2-one, purum, >=95.0% (GC), EN300-19794, C20701, F71092, Q417525, But-3-en-2-one (Stabilized with <1% Hydroquinone), Methyl vinyl ketone, stabilized [UN1251] [Poison], 3-Buten-2-one, contains 0.3-1.0% hydroquinone as stabilizer, technical grade, 90%, 3-Buten-2-one, contains 0.5% hydroquinone and 0.1% acetic acid as stabilizer, 99%, 201-160-6
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 CC=O)C=C
Heavy Atom Count 5.0
Classyfire Class Organooxygen compounds
Description But-3-en-2-one, also known as 2-butenone or methyl vinyl ketone, is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, but-3-en-2-one is considered to be an oxygenated hydrocarbon lipid molecule. But-3-en-2-one is soluble (in water) and an extremely weak acidic compound (based on its pKa). But-3-en-2-one can be found in a number of food items such as kai-lan, roman camomile, black chokeberry, and orange mint, which makes but-3-en-2-one a potential biomarker for the consumption of these food products. But-3-en-2-one can be found primarily in saliva.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 54.7
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352, P23977
Iupac Name but-3-en-2-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT94
Xlogp 0.5
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C4H6O
Prediction Swissadme 0.0
Inchi Key FUSUHKVFWTUUBE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.25
Logs 0.529
Rotatable Bond Count 1.0
Logd 0.355
Synonyms &laquo, delta&raquo, 3-2-Butenone, &laquo, gamma&raquo, -oxo-&alpha, -butylene, 1-Buten-3-one, 1-Propen-3-one, 2-Butenone, 3-Buten-2-one, 3-Butene-2-one, 3-Butenen-2-one, 3-butenone-2, 3-Oxobutene, Acetone, methylene-, Acetyl ethylene, buten-2-one, Butenone, Delta(3)-2-butenone, delta(sup 3)-2-Butenone, Gamma-oxo-alpha-butylene, Ketone, methyl vinyl, Methyl ethenyl ketone, Methyl vinyl ketone, Methyl-vinyl-cetone, Methylene acetone, Methylvinyl ketone, Methylvinylcetone, Methylvinylketon, Methylvinylketone, Poly(vinyl methyl ketone), Vinyl methyl ketone, 3-Butenone-2, But-3-en-2-one, CH2=chcoch3, Delta(3)-2-Butenone, gamma-oxo-alpha-Butylene, Δ(3)-2-butenone, g-oxo-a-Butylene, Γ-oxo-α-butylene, 1-buten-3-one, 3-buten-2-one, but-3-en-2-one, methyl vinyl ketone, methylvinylketone
Esol Class Very soluble
Functional Groups C=CC(C)=O
Compound Name Methyl vinyl ketone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 70.0419
Formal Charge 0.0
Monoisotopic Mass 70.0419
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 70.09
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 -0.5487641999999999
Inchi InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
Smiles CC(=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

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Reference:ISBN:9788172363130
  • 5. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4&lt;223::aid-ffj579&gt;3.0.co;2-b
  • 7. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
  • 8. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 9. Outgoing r'ship FOUND_IN to/from Litsea Glutinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700687
  • 10. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3298
  • 13. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 14. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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