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CAS 13074-65-2 2-N-HEXYLCYCLOPENTANONE molecular structure lightbox
CAS RN: 13074-65-2

2-N-HEXYLCYCLOPENTANONE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251022 100ml In stock Inquiry
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Batchno.20251102 5ml In stock Inquiry
  • Product code: starshine_CAS13074-65-2
  • Purity/Analytical Methods: >99.0%
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13074-65-2 / 2-hexylcyclopentan-1-one

Standard CAS: 13074-65-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13074-65-2
Multi CAS
No
Molecular Formula
C11H20O
Molecular Weight
168.280000
Exact Mass
168.151415
SMILES
CCCCCCC1CCCC1=O
InChI
InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3
InChIKey
JTHVYOIHZNYRCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.91
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
51.11
TPSA
17.07

LogP / Solubility

WLOGP
3.33
MLOGP
2.92
XLogP3
3.5
Consensus LogP
3.25
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.39

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)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (19%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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