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CAS 931-96-4 1-Methyl-3-cyclohexene-1-carbaldehyde molecular structure lightbox
CAS RN: 931-96-4

1-Methyl-3-cyclohexene-1-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS931-96-4
  • Purity/Analytical Methods: >99.0%
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931-96-4 / 1-methylcyclohex-3-ene-1-carbaldehyde

Standard CAS: 931-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
931-96-4
Multi CAS
No
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
InChI
InChI=1S/C8H12O/c1-8(7-9)5-3-2-4-6-8/h2-3,7H,4-6H2,1H3
InChIKey
HXKVDJIESURQMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.16
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.97
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)
-2.11

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

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