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CAS 4113-12-6 Hexadecyl Ether molecular structure lightbox
CAS RN: 4113-12-6

Hexadecyl Ether

  • Product code: SSC-149545
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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: ≥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 4113-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

4113-12-6 / 1-hexadecoxyhexadecane

Standard CAS: 4113-12-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4113-12-6
Multi CAS
Yes
Molecular Formula
C32H66O
Molecular Weight
466.900000
Exact Mass
466.511367
InChI
InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKey
FDCJDKXCCYFOCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
1
Rotatable bonds
30
H-bond acceptors
1
Molar refractivity
151.44
TPSA
9.23

LogP / Solubility

WLOGP
11.97
MLOGP
10.56
XLogP3
15.6
Consensus LogP
12.71
Log S (ESOL)
-8.29
Class (ESOL)
Insoluble
Log S (Ali)
-12.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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