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CAS 2189-60-8 n-Octylbenzene molecular structure lightbox
CAS RN: 2189-60-8

n-Octylbenzene

  • Product code: SSC-105402
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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: 25g
  • Available purity: ≥98%
  • 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 2189-60-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry

2189-60-8 / octylbenzene

Standard CAS: 2189-60-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2189-60-8
Multi CAS
No
Molecular Formula
C14H22
Molecular Weight
190.320000
Exact Mass
190.172151
SMILES
CCCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3
InChIKey
CDKDZKXSXLNROY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
7
Molar refractivity
63.52
TPSA
0.0000

LogP / Solubility

WLOGP
4.59
MLOGP
4.04
XLogP3
6.6
Consensus LogP
5.08
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

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)
-0.62

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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