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CAS 63321-70-0 2-ethylhexyl octanoate molecular structure lightbox
CAS RN: 63321-70-0

2-ethylhexyl octanoate

  • Product code: SSC-172947
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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: 1g
  • 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 63321-70-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

63321-70-0 / 2-ethylhexyl octanoate

Standard CAS: 63321-70-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63321-70-0
Multi CAS
Yes
Molecular Formula
C16H32O2
Molecular Weight
256.420000
Exact Mass
256.240230
InChI
InChI=1S/C16H32O2/c1-4-7-9-10-11-13-16(17)18-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3
InChIKey
HPUAIVNIHNEYPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.94
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
77.64
TPSA
26.3

LogP / Solubility

WLOGP
5.11
MLOGP
4.5
XLogP3
6.2
Consensus LogP
5.27
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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