Methyl isobutyl ketone
PubChem CID: 7909
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| Compound Synonyms | 4-Methyl-2-pentanone, METHYL ISOBUTYL KETONE, 4-Methylpentan-2-one, 108-10-1, Isopropylacetone, Isobutyl methyl ketone, MIBK, Hexone, 2-Pentanone, 4-methyl-, 4-Methyl-2-oxopentane, Methylisobutylketon, Isohexanone, 2-Methyl-4-pentanone, Shell mibk, Metilisobutilchetone, Metyloizobutyloketon, Hexon, Isobutyl-methylketon, 2-Methylpropyl methyl ketone, Isopropyl acetone, Methyl-isobutyl-cetone, 4-Methyl-2-pentanon, 4-Metilpentan-2-one, Ketone, isobutyl methyl, 4-Methyl-pentan-2-on, Caswell No. 574AA, 4-Methyl-pentan-2-one, FEMA No. 2731, FEMA Number 2731, methylisobutylketone, Rcra waste number U161, NSC 5712, METHYL ISO-BUTYL KETONE, CCRIS 2052, HSDB 148, 4-Methyl-2-pentanone (natural), UNII-U5T7B88CNP, EINECS 203-550-1, U5T7B88CNP, MFCD00008938, EPA Pesticide Chemical Code 044105, methyl isobutylketone, BRN 0605399, 2-Methyl-4-pentanal, Methyl I-butyl ketone, ethyl iso-butyl ketone, AI3-01229, NSC-5712, Methyl isobutyl ketone [NF], DTXSID5021889, CHEBI:82344, EC 203-550-1, 4-01-00-03305 (Beilstein Handbook Reference), Methyl isobutyl ketone (NF), MIK, methylisobutyl ketone, 4-Methyl-2-pentanone, >=99%, METHYLISOBUTYLKETONE (USP-RS), METHYLISOBUTYLKETONE [USP-RS], METHYL ISOBUTYL KETONE (IARC), METHYL ISOBUTYL KETONE [IARC], METHYL ISOBUTYL KETONE (MART.), METHYL ISOBUTYL KETONE [MART.], METHYL ISOBUTYL KETONE (USP-RS), METHYL ISOBUTYL KETONE [USP-RS], Isobutyl-methylketon [Czech], Metyloizobutyloketon [Polish], isobutylmethyl ketone, Metilisobutilchetone [Italian], 4-Methyl-2-pentanon [Czech], Methyl-isobutyl-cetone [French], 4-Metilpentan-2-one [Italian], 4-methyl 2-pentanone, Methylisobutylketon [Dutch, German], UN1245, RCRA waste no. U161, 4-Methyl-pentan-2-on [Dutch, German], methylisobutyketone, isobutylmethylketone, methylisobutlyketone, i-BuCOMe, methylisobutyl keton, methylisobutyl-keton, Methylpentan-2-one, iso-butylmethylketone, methyl-isobutylketone, 4-methyl-2pentanone, methy isobutyl ketone, methyl isobutyl keton, methyl iso-butylketone, methyl-iso-butylketone, methyl-isobutyl ketone, 4-methylpentane-2-one, iso-C4H9COCH3, Methyl-2-pentanon,4-, 4-methyl- 2-pentanone, methyl 2-methylpropyl ketone, SCHEMBL15458, ISOPROPYLACETONE [MI], 4-Methyl-2-pentanone(MIBK), CHEMBL285323, DTXCID701889, SCHEMBL13341539, NSC5712, Methyl isobutyl ketone, ACS grade, 4-Methyl-2-pentanone, HPLC Grade, Methylisobutylketon(DUTCH, GERMAN), Tox21_201108, WLN: 1Y1 & 1V1, 4-METHYL-2-PENTANONE [FCC], LMFA12000033, METHYL ISOBUTYL KETONE [HSDB], 4-METHYL-2-PENTANONE [FHFI], AKOS000118793, 4-Methyl-2-pentanone, AR, >=99%, 4-Methyl-2-pentanone, LR, >=99%, UN 1245, 4-Methyl-2-pentanone, >=99%, FCC, NCGC00091475-01, NCGC00091475-02, NCGC00258660-01, 4-Methyl-pentan-2-on(DUTCH, GERMAN), BP-13453, CAS-108-10-1, 4-Methyl-2-pentanone, analytical standard, M0389, NS00009293, 4-Methyl-2-pentanone, technical grade, 95%, 4-Methyl-2-pentanone, for HPLC, >=99.5%, C19263, D04989, 4-Methyl-2-pentanone, ACS reagent, >=98.5%, A801806, Q418104, 4-Methyl-2-pentanone, SAJ first grade, >=99.0%, Methyl isobutyl ketone, p.a., ACS reagent, 98.5%, 2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE, 4-Methyl-2-pentanone, JIS special grade, >=99.5%, ISOBUTYL METHYL KETONE (METHYL ISOBUTYL KETONE), Methyl isobutyl ketone [UN1245] [Flammable liquid], F1908-0087, InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H, 4-Methyl-2-pentanone, puriss. p.a., ACS reagent, >=99.0% (GC), 4-Methyl-2-pentanone, puriss., ACS reagent, reag. Ph. Eur., 99.0%, 4-Methyl-2-pentanone, suitable for atomic absorption spectrometry, >=99.5%, Methyl isobutyl ketone, United States Pharmacopeia (USP) Reference Standard, Methyl Isobutyl Ketone, Pharmaceutical Secondary Standard, Certified Reference Material, 203-550-1 |
|---|---|
| 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 | Oxygenated hydrocarbons |
| Deep Smiles | CCCC=O)C)))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in orange, lemon, concord grape, vinegar, cheeses, cooked beef, roasted peanut and other foodstuffs. Flavouring ingredient Methyl isobutyl ketone (MIBK) is an organic solvent. MIBK is among the top ten most popular organic solvents used in industry. MIBK is occasionally found as a volatile component of urine. MIBK in urine is considered as a biological marker of occupational exposure to this solvent. Olfactory perception is significant but adaptation may occur. The typical toxicity effects of MIBK in humans exposed at 50 to 100 ppm are mucous membrane irritation and weak effects on the central nervous system (CNS) such as headache. Visual dysfunction has been reported in workers exposed to a mixture of organic solvents containing MIBK. Memory impairment was detected in clinical observation on a 44-year-old man who had been exposed to MIBK at 100 ppm for more than 10 years. Regarding to the route of absorption, skin penetration of MIBK is substantial. (PMID: 12592578, 17485256, 16464817, 5556886). 4-Methyl-2-pentanone is found in many foods, some of which are nuts, ginger, citrus, and animal foods. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.599 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, P00352, Q12809, P37231 |
| Iupac Name | 4-methylpentan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT50, NPT94 |
| Xlogp | 1.3 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTIZESTWPVYFNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.071 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.202 |
| Synonyms | 2-Methyl-4-pentanal, 2-Methyl-4-pentanone, 2-Methylpropyl methyl ketone, 2-Pentanone, 4-methyl-, 2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE, 4-Methyl-2-oxopentane, 4-Methyl-2-pentanon, 4-methyl-2-pentanone (MIBK, 4-Methyl-pentan-2-on, 4-Methylpentan-2-one, 4-Metilpentan-2-one, Ethyl iso-butyl ketone, FEMA 2731, Hexanone, Hexon, Hexone, iso-C4H9COCH3, Isobutyl methyl ketone, Isobutyl-methylketon, Isohexanone, Isopropyl acetone, Isopropylacetone, Ketone, isobutyl methyl, Methyl I-butyl ketone, Methyl isobutyl ketone, Methyl isobutyl ketone (NF), Methyl isobutyl ketone [UN1245] [Flammable liquid], Methyl isobutyl ketone [usan], Methyl isobutyl ketone), Methyl-2-pentanon,4-, Methyl-isobutyl-cetone, Methylisobutylketon, Methylpentan-2-one, Metilisobutilchetone, Metyloizobutyloketon, MIBK, MIK, Shell mibk, 4-Methyl-2-pentanone, 4-Methyl-pentan-2-ON, 4-methyl-2-pentanone, 4-methylpentan-2-one, methyl isobutyl ketone, methyl isobutylketone, methylisobutyl ketone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Methyl isobutyl ketone |
| 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 | -1.1542982 |
| Inchi | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 |
| Smiles | CC(C)CC(=O)C |
| 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 |
- 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 Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1105 - 9. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701228 - 13. Outgoing r'ship
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FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 27. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 28. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0 - 29. Outgoing r'ship
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FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698544 - 37. Outgoing r'ship
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FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625