CAS RN: 623-36-9
2-Methyl-2-pentenal
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS623-36-9
- Purity/Analytical Methods: >99.0%
623-36-9 / 2-methylpent-2-enal
Basic Information
CAS
623-36-9
Multi CAS
Yes
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
InChI
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
InChIKey
IDEYZABHVQLHAF-UHFFFAOYSA-N
Physical Properties
Density
0.855-0.865
Physical Description
colourless to yellow-green mobile liquid; powerful grassy green, slightly fruity aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
30.11
TPSA
17.07
LogP / Solubility
WLOGP
1.54
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-2.22
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
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- Purity/Analytical method: >99.0%
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