CAS RN: 994-05-8
tert-Amyl methyl ether
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock3 grade groups
- Product code: LINT819029
994-05-8 / 2-methoxy-2-methylbutane
Basic Information
CAS
994-05-8
Multi CAS
No
Molecular Formula
C6H14O
Molecular Weight
102.170000
Exact Mass
102.104465
InChI
InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
InChIKey
HVZJRWJGKQPSFL-UHFFFAOYSA-N
Physical Properties
Melting Point
-80 °C
-112 °F
Boiling Point
86.3 °C
187 °F
Density
0.7660 g/cu cm at 25 °C
Relative density (water = 1): 0.77
Physical Description
Gas or Vapor; Liquid
COLOURLESS LIQUID.
Colorless liquid.
State
Gas
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
31.38
TPSA
9.23
LogP / Solubility
WLOGP
1.82
MLOGP
1.59
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-2.05
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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