CAS RN: 22658-92-0
(S)-(+)-3-OCTANOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260124 | 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS22658-92-0
- Purity/Analytical Methods: >99.0%
22658-92-0 / octan-3-ol
Basic Information
CAS
22658-92-0
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
SMILES
CCCCCC(CC)O
InChI
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKey
NMRPBPVERJPACX-QMMMGPOBSA-N
Physical Properties
Melting Point
-45.00 °C. @ 760.00 mm Hg
Boiling Point
173.00 to 175.00 °C. @ 760.00 mm Hg
Density
0.817-0.824
Physical Description
colourless liquid with a strong, oily-nutty, herbaceous odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.44
TPSA
20.23
LogP / Solubility
WLOGP
2.34
MLOGP
2.05
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-1.85
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
