CAS RN: 1632-16-2
2-Ethyl-1-hexene
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTE0124
- Purity/Analytical Methods: >95.0%(GC)
1632-16-2 / 3-methylideneheptane
Basic Information
CAS
1632-16-2
Multi CAS
No
Molecular Formula
C8H16
Molecular Weight
112.210000
Exact Mass
112.125201
SMILES
CCCCC(=C)CC
InChI
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
InChIKey
XTVRLCUJHGUXCP-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
4
Molar refractivity
38.96
TPSA
0.0000
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
4
Consensus LogP
3.3
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
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)
-1.17
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
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H226 (96.7%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (99.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H411 (97.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P391, P403+P235, and P501
