CAS RN: 4798-44-1
1-Hexen-3-ol
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-154955
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5ml, 10ml, 25ml
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
4798-44-1 / hex-1-en-3-ol
Basic Information
CAS
4798-44-1
Multi CAS
Yes
Molecular Formula
C6H12O
Molecular Weight
100.160000
Exact Mass
100.088815
InChI
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3
InChIKey
BVOSSZSHBZQJOI-UHFFFAOYSA-N
Physical Properties
Density
0.830-0.836
Physical Description
Clear, colourless liquid; meat-like
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.11
TPSA
20.23
LogP / Solubility
WLOGP
1.33
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.38
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
