CAS RN: 626-33-5
2-Methyl-4-heptanone
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTM0694
- Purity/Analytical Methods: >99.0%(GC)
626-33-5 / 2-methylheptan-4-one
Basic Information
CAS
626-33-5
Multi CAS
Yes
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
InChI
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChIKey
AKRJXOYALOGLHQ-UHFFFAOYSA-N
Physical Properties
Boiling Point
155 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
39.37
TPSA
17.07
LogP / Solubility
WLOGP
2.4
MLOGP
2.1
XLogP3
2
Consensus LogP
2.17
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
