CAS RN: 630-19-3
Pivalaldehyde
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTP0847
- Purity/Analytical Methods: >95.0%(GC)
630-19-3 / 3-methylbutan-2-one
Basic Information
CAS
630-19-3
Multi CAS
Yes
Molecular Formula
C5H10O
Molecular Weight
86.130000
Exact Mass
86.073165
InChI
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChIKey
SYBYTAAJFKOIEJ-UHFFFAOYSA-N
Physical Properties
Melting Point
-134 °F (USCG, 1999)
-93.1 °C
-92 °C
-134 °F
Boiling Point
201 °F at 760 mmHg (USCG, 1999)
94.33 °C
93-95 °C
201 °F
199 °F
Density
0.8051 at 68 °F (USCG, 1999) - Less dense than water; will float
0.8501 g/cu cm at 20 °C
0.8 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.10
0.81
Physical Description
3-methylbutan-2-one appears as a colorless liquid with a pleasant odor. Flash point below 70 °F. Less dense than water. May be toxic by inhalation and skin absorption. Used as a solvent.
Liquid
Colorless liquid with an acetone-like odor; [Merck Index]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Colorless liquid with an acetone-like odor.
Appearance
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.52
TPSA
17.07
LogP / Solubility
WLOGP
1.23
MLOGP
1.07
XLogP3
0.8
Consensus LogP
1.03
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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