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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
204008-22-0 / 1-ethyl-4-octylbenzene
Basic Information
CAS
204008-22-0
Multi CAS
No
Molecular Formula
C16H26
Molecular Weight
218.380000
Exact Mass
218.203451
SMILES
CCCCCCCCC1=CC=C(C=C1)CC
InChI
InChI=1S/C16H26/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16/h11-14H,3-10H2,1-2H3
InChIKey
XGBYRPYNAKRFNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
Molar refractivity
72.9
TPSA
0.0000
LogP / Solubility
WLOGP
5.15
MLOGP
4.54
XLogP3
7.4
Consensus LogP
5.7
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
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)
-0.39
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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Hexamethylbenzene Zone Refined (number of passes:20)
- CAS RN: 87-85-4
- Product Code: SSC-196419
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