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Creative Commons Attribution-ShareAlike 3.0 United States Inherent Properties, Identifiers and References
ChemSpider ID: 11095
Empirical Formula: C6H12O
Molecular Weight: 100.1589
Nominal Mass: 100 Da
Average Mass: 100.1589 Da
Monoisotopic Mass: 100.088815 Da
Systematic Name: hexan-2-one
SMILES: O=C(C)CCCC
InChI: InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
InChIKey: QQZOPKMRPOGIEB-UHFFFAOYAQ
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Original Reference(s)
Creative Commons Attribution-ShareAlike 3.0 United States Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: -57 C
    • Boiling Point: 262F
    • Boiling Point: 127 C
    • Flash Point: 77F
    • Flash Point: 35 C
    • Freezing Point: -71F
    • Specific Gravity: 0.81
    • Solubility: 2%
    • Ionization Potential: 9.34 eV
    • Vapor Pressure: 11 mmHg
  • miscellaneous
    • Appearance: Colorless liquid with an acetone-like odor.
    • First Aid: Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately
    • Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact
    • Symptoms: Irritation eyes, nose; peripheral neuropathy: lassitude (weakness, exhaustion), paresthesia; dermatitis; headache, drowsiness
    • Target Organs: Eyes, skin, respiratory system, central nervous system, peripheral nervous system
    • Incompatibilities and Reactivities: Strong oxidizers
    • 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 1 ppm (4 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (410 mg/m 3 )
  • miscellaneous
    • Appearance: colourless liquid
    • Stability: Stable. Flammable. Incompatible with oxidizing agents, strong bases,reducing agents.
    • Toxicity: ORL-RAT LD50 2590 mg kg-1, UNR-RAT LD50 914 mg kg-1, ORL-MUS LD50 2340 mg kg-1
    • Safety: Safety glasses, adequate ventilation.
(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

2-HEXANONE
2-Oxohexane
591-78-6[RN]
Butyl methyl ketone
Hexan-2-one
Hexanon
Hexanone
Ketone, butyl methyl
Methyl butyl ketone
Methyl N-butyl ketone
n-Butyl methyl ketone
Propylacetone
AllOAc
Allyl acetate [UN2333] [Flammable liquid]
209-731-1[EINECS]
209-734-8[EINECS]
30637-87-7[RN]
4-01-00-03298 (Beilstein Handbook Reference)
4-02-00-00180 (Beilstein Handbook Reference)
591-87-7[RN]
73513-30-1[RN]
Hexanone-2
MBK
MNBK
proplyacetone
(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

AI3-22625
AIDS005094
AIDS-005094
BRN 1737676
BRN 1742050
ghl.PD_Mitscher_leg0.414
HSDB 2697
HSDB 543
NCGC00091489-01
NSC 7612
NSC7612
UN2333
ZINC01683665
ZINC02034597
(Details...) Predicted Properties
LogP: ACD/LogP: 1.44
XLogP: 1.60
ALOGPS: 1.45 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.44 ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 5.5): 7.28 ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 5.5): 144.07 ACD/KOC (pH 7.4): 144.07
#H bond acceptors: 1 #H bond donors: 0
#Freely Rotating Bonds: 3 Polar Surface Area: 17.07 Å2
Index of Refraction: 1.394 Molar Refractivity: 29.87 cm3
Molar Volume: 124.6 cm3 Polarizability: 11.84 10-24cm3
Surface Tension: 23.9 dyne/cm Density: 0.803 g/cm3
Flash Point: 35 °C Enthalpy of Vaporization: 36.35 kJ/mol
Boiling Point: 127.8 °C at 760 mmHg Vapour Pressure: 13.3 mmHg at 25°C
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Spectra
Type: CNMR
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Type: HNMR
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