Methyl isopropenyl ketone
PubChem CID: 13143
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| Compound Synonyms | 3-Methyl-3-buten-2-one, 814-78-8, 3-Methylbut-3-en-2-one, Isopropenyl methyl ketone, METHYL ISOPROPENYL KETONE, 3-Buten-2-one, 3-methyl-, Methyl butenone, 2-Methyl-1-buten-3-one, Ketone, methyl isopropenyl, Propen-2-yl methyl ketone, 3-Methyl-3-butene-2-one, 3-Methyl-3-buten-2-on, 2-Methyl-1-butene-3-one, 3-Butene-2-one, 3-methyl, 3-Methylene-2-butanone, CCRIS 5317, HSDB 1164, 3-Methyl-3-buten-2-on [German], EINECS 212-405-1, NSC 24150, UN1246, BRN 1071241, F64867GQVB, NSC-24150, 3-METHYL-3-BUTEN-2-ONE DIMER, 3-methyl-but-3-en-2-one, DTXSID9052557, CH2=C(CH3)C(=O)CH3, 4-01-00-03462 (Beilstein Handbook Reference), METHYL-3-BUTEN-2-ONE, 3-, METHYL ISOPROPENYL KETONE [HSDB], 3-Methyl-3-buten-2-one (stabilized with HQ), 54789-11-6, 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE, 3-Methyl-3-buten-2-on (GERMAN), 3-Methyl-3-buten-2-one (Stabilized in HQ) (~90%), UNII-F64867GQVB, 3Methyl3buten2on, 2Methyl1buten3one, 3Methyl3buten2one, 2Methyl1butene3one, 3Methyl3butene2one, 3Methylene2butanone, methylisopropenylketon, 3-Methyl-3-butenone, 3Buten2one, 3methyl, 3Butene2one, 3methyl, Propen2yl methyl ketone, WLN: 1VY1&U1, DTXCID0031130, 3- Methyl-3- butene-2- one, CHEBI:88437, ALBB-035703, NSC24150, Methyl isopropenyl ketone, inhibited, MFCD00059207, 3-Methyl-3-buten-2-one, AldrichCPR, AKOS015841085, UN 1246, DB-008321, M0378, NS00021367, EN300-80664, D87596, A840140, 3-METHYLBUT-3-EN-2-ONE(STABILIZED WITH HQ), Q27160306, 3- Methyl-3- butene-2- one (methyl isopropenyl ketone), 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE, Methyl isopropenyl ketone, inhibited [UN1246] [Flammable liquid], 212-405-1 |
|---|---|
| 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 | Acyclic monoterpenoids, Oxygenated hydrocarbons |
| Deep Smiles | CC=O)C=C)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Listed in the EAFUS Food Additive Database (Jan. 2001) but with no current reported use |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGHFDIIVVIFNPS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.294 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.907 |
| Synonyms | 2-Methyl-1-buten-3-one, 2-Methyl-1-butene-3-one, 3- Methyl-3- butene-2- one (methyl isopropenyl ketone), 3-Buten-2-one, 3-methyl-, 3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE, 3-Butene-2-one, 3-methyl, 3-Methyl-3-buten-2-on, 3-Methyl-3-buten-2-on (GERMAN), 3-Methyl-3-buten-2-one dimer, 3-Methyl-3-butene-2-one, 3-Methyl-3-butenone, 3-Methylbut-3-en-2-one, 3-Methylene-2-butanone, CH2=C(CH3)C(=O)CH3, Isopropenyl methyl ketone, Ketone, methyl isopropenyl, Methyl butenone, Methyl isopropenyl ketone, Propen-2-yl methyl ketone, 3-BUTEN,2-one,3-methyl methyl,isopropenyl,ketone, 3-Methyl-3-buten-2-ON, CH2=C(CH3)C(=o)CH3, 3-buten-2-one-3-methyl, 3-methyl-3-buten-2-one, methyl isopropenyl ketone |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(C)=O |
| Compound Name | Methyl isopropenyl ketone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 84.12 |
| 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 | -0.8688315999999998 |
| Inchi | InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 |
| Smiles | CC(=C)C(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
| Np Classifier Superclass | Fatty acyls, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 3. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554 - 5. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245