Mesityl oxide
PubChem CID: 8858
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| Compound Synonyms | MESITYL OXIDE, 141-79-7, 4-Methylpent-3-en-2-one, 4-Methyl-3-penten-2-one, 3-Penten-2-one, 4-methyl-, Methyl isobutenyl ketone, Isopropylideneacetone, Isobutenyl methyl ketone, Mesityloxid, Mesityloxyde, Ossido di mesitile, 3-Isohexen-2-one, Isopropylidene acetone, Oxyde de mesityle, Acetone, isopropylidene-, Methyl 2-methyl-1-propenyl ketone, Methyl 2,2-dimethylvinyl ketone, 2-Methyl-4-oxo-2-pentene, 2-Methyl-2-pentenone-4, 4-Metil-3-penten-2-one, 2,2-Dimethylvinyl methyl ketone, 4-Methyl-3-pentene-2-one, 4-Methyl-3-penten-2-on, Mesityloxid [German], Mesityloxyde [Dutch], 2-Methyl-2-penten-4-one, Caswell No. 547, FEMA No. 3368, FEMA Number 3368, Oxyde de mesityle [French], Ossido di mesitile [Italian], NSC 38717, HSDB 1195, 4-Methyl-3-penten-2-one, 9CI, EINECS 205-502-5, 4-Metil-3-penten-2-one [Italian], UN1229, EPA Pesticide Chemical Code 052401, BRN 1361550, Isopropylidene-Acetone, DTXSID1029170, 4-Methyl-3-penten-2-on [Dutch, German], AI3-07702, (CH3)2C=CHC(=O)CH3, NSC-38717, 77LAC84669, MESITYL OXIDE [MI], 1-Methylpent-2-en-4-one, 4-methyl-pent-3-en-2-one, MESITYL OXIDE [HSDB], DTXCID209170, CHEBI:89993, FEMA 3368, EC 205-502-5, 4-Methyl-3-penten-2-one (mesityl oxide), 4-METHYL-3-PENTENE-2-ONE [FHFI], TEICOPLANIN IMPURITY A [EP IMPURITY], 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE, MESITYLOXID (GERMAN), MESITYLOXYDE (DUTCH), CILASTATIN SODIUM IMPURITY D [EP IMPURITY], OXYDE DE MESITYLE (FRENCH), OSSIDO DI MESITILE (ITALIAN), CAS-141-79-7, 4-METIL-3-PENTEN-2-ONE (ITALIAN), TEICOPLANIN IMPURITY A (EP IMPURITY), 4-Methyl-3-penten-2-on (DUTCH, GERMAN), 1-ISOBUTENYL METHYL KETONE (MESITYL OXIDE), 1-ISOBUTENYL METHYL KETONE {MESITYL OXIDE}, CILASTATIN SODIUM IMPURITY D (EP IMPURITY), 1-Isobutenyl methyl ketone, 3Isohexen2one, 4-Methylpent-3-en-2-one, Mesityl oxide, Cilastatin Sodium Imp. D (EP), UNII-77LAC84669, 4Methyl3penten2on, 4Metil3penten2one, 2Methyl2pentenone4, 4Methyl3penten2one, Mesityloxid(german), 2Methyl4oxo2pentene, MFCD00008900, Acetone, isopropylidene, 3Penten2one, 4methyl, Mesityl oxide [UN1229] [Flammable liquid], 2-methylpent-2-en-4-one, Mesityl oxide (ACGIH:OSHA), Methyl 2methyl1propenyl ketone, 2,2Dimethylvinyl methyl ketone, Methyl 2,2dimethylvinyl ketone, CHEMBL3185916, WLN: 1Y1 & U1V1, 4-Methyl-3-penten-2-one, 90%, NSC38717, Tox21_202080, Tox21_303606, LMFA12000030, STL146350, Mesityl oxide, technical grade, 90%, AKOS000118892, FM00482, UN 1229, NCGC00249161-01, NCGC00257514-01, NCGC00259629-01, 4-Methyl-3-penten-2-on(DUTCH, GERMAN), M0069, M1340, NS00006985, EN300-21333, Mesityl oxide [UN1229] [Flammable liquid], 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE, A807813, Q425668, 4-Methyl-3-penten-2-one, analytical reference material, Mesityl oxide, 99%, mixture of alpha and beta isomers, Mesityl oxide, European Pharmacopoeia (EP) Reference Standard, MESITYL OXIDE, MIXTURE OF ALPHA-AND BETA-ISOMERS (CA 93% ALPHA), Mesityl Oxide, Pharmaceutical Secondary Standard, Certified Reference Material, Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%, Methyl 2,2-dimethylvinyl ketone, Methyl isobutenyl ketone, Isopropylideneacetone, 205-502-5 |
|---|---|
| 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=CC=O)C)))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. Constituent of Capsicum subspecies, Osmanthus fragrans (sweet osmanthus) and other plants. 4-Methyl-3-penten-2-one, 9CI is found in many foods, some of which are pepper (c. annuum), yellow bell pepper, orange bell pepper, and red bell pepper. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P05412 |
| Iupac Name | 4-methylpent-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organooxygen compounds |
| Subclass | Alpha,beta-unsaturated carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHOJXDKTYKFBRD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.616 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.818 |
| Synonyms | (CH3)2C=CHC(=O)CH3, 1-Methylpent-2-en-4-one, 2-Methyl-2-penten-4-one, 2-Methyl-2-pentenone-4, 2-Methyl-4-oxo-2-pentene, 2,2-Dimethylvinyl methyl ketone, 3-Isohexen-2-one, 3-Penten-2-one, 4-methyl-, 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE, 4-Methyl-3-penten-2-on, 4-Methyl-3-penten-2-one, 4-methyl-3-penten-2-one (mesityl oxide), 4-Methyl-3-pentene-2-one, 4-Methylpent-3-en-2-one, 4-Metil-3-penten-2-one, Acetone, isopropylidene-, FEMA 3368, Isobutenyl methyl ketone, Isopropylidene acetone, Isopropylidene-acetone, Isopropylideneacetone, Mesityl oxide, Mesityl oxide [UN1229] [Flammable liquid], Mesityloxid, Mesityloxid(german), Mesityloxyde, Methyl 2-methyl-1-propenyl ketone, Methyl 2,2-dimethylvinyl ketone, Methyl isobutenyl ketone, Ossido di mesitile, Oxyde de mesityle, (CH3)2C=chc(=o)CH3, 3-PENTEN,2-one,4-methyl mesityloxide, 4-Methyl-3-penten-2-ON, 4-Methyl-3-penten-2-one (mesityl oxide), ossido Di mesitile, 4-methyl-3-penten-2-one, 4-methylpent-3-en-2-one, mesityl oxide |
| Substituent Name | Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | Mesityl oxide |
| Kingdom | Organic compounds |
| 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 |
| 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 | -1.2581989999999996 |
| Inchi | InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 |
| Smiles | CC(=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_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210 - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:ISBN:9788172363130 - 8. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603 - 10. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750 - 11. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232 - 12. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655 - 14. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035 - 15. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 16. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895199 - 17. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112