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Creative Commons Attribution-ShareAlike 3.0 United States Inherent Properties, Identifiers and References
ChemSpider ID: 7621
Empirical Formula: C6H12O
Molecular Weight: 100.1589
Nominal Mass: 100 Da
Average Mass: 100.1589 Da
Monoisotopic Mass: 100.088815 Da
Systematic Name: 4-methylpentan-2-one
SMILES: O=C(C)CC(C)C
InChI: InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKey: NTIZESTWPVYFNL-UHFFFAOYAQ
Creative Commons Attribution-ShareAlike 3.0 United States Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: -80 C
    • Boiling Point: 242F
    • Boiling Point: 117
    • Boiling Point: 115 - 117C
    • Flash Point: 64F
    • Flash Point: 13 C
    • Freezing Point: -120F
    • Specific Gravity: 0.80
    • Specific Gravity: 0.796-0.799
    • Refraction Index: 1.391-1.396
    • Solubility: 2%
    • Ionization Potential: 9.30 eV
    • Vapor Pressure: 16 mmHg
  • miscellaneous
    • Appearance: Colorless liquid with a pleasant odor.
    • Appearance: liquid
    • Stability: Stable. Incompatible with strong oxidizing agents, strong bases.Highly flammable. Readily forms explosive mixtures with air.Note low flash point.
    • Toxicity: ORL-RAT LD50 2080 mg kg-1, IPR-RAT LD50 500 mg kg-1, UNR-MAM LD50 1396 mg kg-1, ORL-GPG LD50 1600 mg kg-1, IPR-MUS LD50 268 mg kg-1
    • Safety: Safety glasses. Good ventilation. Remove sources of ignitionsuch as hotplates from the working area.
    • First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately
    • Exposure Routes: inhalation, ingestion, skin and/or eye contact
    • Symptoms: Irritation eyes, skin, mucous membrane; headache, narcosis, coma; dermatitis; in animals: liver, kidney damage
    • Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys
    • Incompatibilities and Reactivities: Strong oxidizers, potassium tert-butoxide
    • Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation
    • Exposure Limits: NIOSH REL : TWA 50 ppm (205 mg/m 3 ) ST 75 ppm (300 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (410 mg/m 3 )
  • miscellaneous
    • Appearance: colourless, mobile liquid with a fruity, ethereal odour
(Details...) Names and Synonyms Creative Commons Attribution-ShareAlike 3.0 United States

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

108-10-1[RN]
203-550-1[EINECS]
2-Methyl-4-pentanone
2-Methylpropyl methyl ketone
2-Pentanone, 4-methyl-
4-01-00-03305
4-Methyl-2-oxopentane
4-Methyl-2-pentanon
4-Methyl-2-pentanone
4-Methyl-pentan-2-on[German]
4-Methylpentan-2-one
Hexone
Isobutyl methyl ketone
Isobutyl-methylketon
Isopropyl acetone
Isopropylacetone[Wiki]
Ketone, isobutyl methyl
Methyl 2-Methylpropyl Ketone
METHYL ISOBUTYL KETONE
Methyl iso-Butyl Ketone
Methyl isobutyl ketone (MIBK)
Methylisobutylketon[German]
MIBK
MIK
4-Methyl-2-pentanone (natural)
methyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate
Methyl-isobutyl-cetone
Metilisobutilchetone
Metyloizobutyloketon
2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE
4-01-00-03305 (Beilstein Handbook Reference)
4-Methyl 2-pentanone
4-Methyl-pentan-2-on (DUTCH, GERMAN)
4-Metilpentan-2-one
isobutylmethyl ketone
Isohexanone
Methyl isobutyl ketone [UN1245] [Flammable liquid]
Methylisobutylketon (DUTCH, GERMAN)
Shell mibk
(Details...) Database ID(s) Creative Commons Attribution-ShareAlike 3.0 United States

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Caswell No. 574AA
HSDB 148
UN 1245
AI3-01229
BRN 0605399
CCRIS 2052
EPA Pesticide Chemical Code 044105
FEMA No. 2731
FEMA Number 2731
NCGC00091475-01
NSC 5712
NSC5712
RCRA waste no. U161
Rcra waste number U161
UN1245
ZINC01482107
(Details...) Predicted Properties
LogP: ACD/LogP: 1.25
XLogP: 1.50
ALOGPS: 1.31
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.25 ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 5.5): 5.27 ACD/BCF (pH 7.4): 5.27
ACD/KOC (pH 5.5): 114.42 ACD/KOC (pH 7.4): 114.42
#H bond acceptors: 1 #H bond donors: 0
#Freely Rotating Bonds: 2 Polar Surface Area: 17.07 Å2
Index of Refraction: 1.392 Molar Refractivity: 29.83 cm3
Molar Volume: 125 cm3