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CAS 53398-83-7 trans-2-Hexenyl Butyrate molecular structure lightbox
CAS RN: 53398-83-7

trans-2-Hexenyl Butyrate

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7 package records2 with current stock2 grade groups
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Batchno.20260115 1ml In stock Inquiry
Batchno.20250705 25ml In stock Inquiry
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  • Product code: ICTB1075
  • Purity/Analytical Methods: >93.0%(GC)
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53398-83-7 / hex-2-enyl butanoate

Standard CAS: 53398-83-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53398-83-7
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3
InChIKey
PCGACKLJNBBQGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
49.92
TPSA
26.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.36
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.72
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)
-1.85

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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