CAS RN: 5131-66-8
1-Butoxy-2-propanol
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTB0864
- Purity/Analytical Methods: >96.0%(GC)
5131-66-8 / 1-butoxypropan-2-ol
Basic Information
CAS
5131-66-8
Multi CAS
No
Molecular Formula
C7H16O2
Molecular Weight
132.200000
Exact Mass
132.115030
InChI
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3
InChIKey
RWNUSVWFHDHRCJ-UHFFFAOYSA-N
Physical Properties
Boiling Point
171 °C
Density
Relative density (water = 1): 0.879 (25 °C)
Physical Description
Liquid; NKRA
Colorless liquid; [ICSC] Odor of ether;
CLEAR COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.41
TPSA
29.46
LogP / Solubility
WLOGP
1.18
MLOGP
1.03
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.69
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
2
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