CAS RN: 25167-70-8
Diisobutylene (mixture of isomers) (stabilized with BHT)
Product Availability
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7 package records7 with current stock2 grade groups
- Product code: ICTI0147
- Purity/Analytical Methods: >94.0%(GC)
25167-70-8 / 2,4,4-trimethylpent-1-ene
Basic Information
CAS
25167-70-8
Multi CAS
No
Molecular Formula
C8H16
Molecular Weight
112.210000
Exact Mass
112.125201
SMILES
CC(=C)CC(C)(C)C
InChI
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
InChIKey
FXNDIJDIPNCZQJ-UHFFFAOYSA-N
Physical Properties
Melting Point
-93.5 °C
-93 °C
Boiling Point
101.4 °C
101 °C
Density
0.7150 @ 20 °C/4 °C
Relative density (water = 1): 0.7
Physical Description
Liquid
Colorless liquid with an odor of gasoline; [HSDB]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Appearance
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
1
Molar refractivity
38.89
TPSA
0.0000
LogP / Solubility
WLOGP
3
MLOGP
2.63
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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