CAS RN: 584-02-1
3-Pentanol
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock2 grade groups
- Product code: ICTP0057
- Purity/Analytical Methods: >98.0%(GC)
584-02-1 / pentan-3-ol
Basic Information
CAS
584-02-1
Multi CAS
Yes
Molecular Formula
C5H12O
Molecular Weight
88.150000
Exact Mass
88.088815
InChI
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
InChIKey
AQIXEPGDORPWBJ-UHFFFAOYSA-N
Physical Properties
Melting Point
-8 °C
Boiling Point
116 °C
Density
Relative density (water = 1): 0.8
Physical Description
Liquid; [Merck Index] Colorless liquid; [ICSC]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
26.59
TPSA
20.23
LogP / Solubility
WLOGP
1.17
MLOGP
1.01
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-2.43
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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- CAS RN: 616-23-9
- Product Code: ICTD0403
- Purity/Analytical method: >98.0%(GC)
