CAS RN: 1569-44-4
3-Methyl-5-hexen-3-ol
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.20250321 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: LINM920720
1569-44-4 / 3-methylhex-5-en-3-ol
Basic Information
CAS
1569-44-4
Multi CAS
No
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
SMILES
CCC(C)(CC=C)O
InChI
InChI=1S/C7H14O/c1-4-6-7(3,8)5-2/h4,8H,1,5-6H2,2-3H3
InChIKey
GBARKLJMQRUBKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.73
TPSA
20.23
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.19
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
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
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