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CAS 53398-86-0 trans-2-Hexenyl Hexanoate molecular structure lightbox
CAS RN: 53398-86-0

trans-2-Hexenyl Hexanoate

  • Product code: SSC-160727
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25ml
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 53398-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥95% 0 Out of Stock Hong Kong Inquiry

53398-86-0 / hex-2-enyl hexanoate

Standard CAS: 53398-86-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53398-86-0
Multi CAS
Yes
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3
InChIKey
UQPLEMTXCSYMEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
59.15
TPSA
26.3

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
3.9
Consensus LogP
3.47
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.79
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)
-1.47

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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