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CAS 5953-49-1 1-methylpentyl acetate molecular structure lightbox
CAS RN: 5953-49-1

1-methylpentyl acetate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260212 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS5953-49-1
  • Purity/Analytical Methods: >99.0%
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5953-49-1 / hexan-2-yl acetate

Standard CAS: 5953-49-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5953-49-1
Multi CAS
Yes
Molecular Formula
C8H16O2
Molecular Weight
144.210000
Exact Mass
144.115030
InChI
InChI=1S/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3
InChIKey
RXTNIJMLAQNTEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.75
TPSA
26.3

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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