CAS RN: 589-82-2
3-Heptanol
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: ICTH0035
- Purity/Analytical Methods: >98.0%(GC)
589-82-2 / heptan-3-ol
Basic Information
CAS
589-82-2
Multi CAS
No
Molecular Formula
C7H16O
Molecular Weight
116.200000
Exact Mass
116.120115
InChI
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
InChIKey
RZKSECIXORKHQS-UHFFFAOYSA-N
Physical Properties
Density
0.815-0.821
Physical Description
Colorless liquid;
colourless oily liquid with a powerful, herbaceous odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.82
TPSA
20.23
LogP / Solubility
WLOGP
1.95
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.51
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
2
