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CAS 10541-56-7 4′-n-Octylacetophenone molecular structure lightbox
CAS RN: 10541-56-7

4′-n-Octylacetophenone

  • Product code: SSC-007162
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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: 5g
  • Available purity: ＞97%
  • 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 10541-56-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

10541-56-7 / 1-(4-octylphenyl)ethanone

p-Octylacetophenone | 4-n-Octylacetophenone | Ethanone, 1-(4-octylphenyl)-

Standard CAS: 10541-56-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10541-56-7
Multi CAS
Yes
Molecular Formula
C16H24O
Molecular Weight
232.360000
Exact Mass
232.182715
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3
InChIKey
GARQDIVXKVBJFP-UHFFFAOYSA-N
Synonyms
p-Octylacetophenone 4-n-Octylacetophenone Ethanone, 1-(4-octylphenyl)- NSC 168987 DTXSID3065116

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
73.53
TPSA
17.07

LogP / Solubility

WLOGP
4.79
MLOGP
4.22
XLogP3
5.4
Consensus LogP
4.8
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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)
-0.73

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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