CAS RN: 24313-50-6
2-BUTANONE-1,1,1,3,3-D5
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS24313-50-6
- Purity/Analytical Methods: >99.0%
24313-50-6 / butan-2-one
Basic Information
CAS
24313-50-6
Multi CAS
No
Molecular Formula
C4H8O
Molecular Weight
72.110000
Exact Mass
72.057515
SMILES
CCC(=O)C
InChI
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3/i2D3,3D2
InChIKey
ZWEHNKRNPOVVGH-PDWRLMEDSA-N
Physical Properties
Melting Point
-123.3 °F (NTP, 1992)
-86.67 °C
-86.6 °C
-86 °C
-123 °F
Boiling Point
175.3 °F at 760 mmHg (NTP, 1992)
79.59 °C
78.60 to 80.00 °C. @ 760.00 mm Hg
80 °C
175 °F
Density
0.806 at 68 °F (USCG, 1999) - Less dense than water; will float
0.805 at 20 °C/4 °C; 0.7997 at 25 °C/4 °C; 0.8255 at 0 °C/4 °C
Bulk density: 6.71 lb/gal at 20 °C
Relative density (water = 1): 0.8
0.801-0.803
Physical Description
Methyl ethyl ketone appears as colorless fairly volatile liquid with a pleasant pungent odor. Flash point 20 °F. Vapors heavier than air. Does not react with water or many common materials. Stable in normal transportation. Irritates the nose, eyes, and throat. Combustion may produce toxic materials. Density 6.7 lb / gal. Used as a solvent, for making other chemicals, and for production of wax from petroleum.
Liquid; Water or Solvent Wet Solid
Colorless liquid with a moderately sharp, fragrant, mint- or acetone-like odor; [NIOSH]
Liquid
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Appearance
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
20.97
TPSA
17.07
LogP / Solubility
WLOGP
0.99
MLOGP
0.85
XLogP3
0.3
Consensus LogP
0.71
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
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