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CAS 14411-56-4 1-tert-Butyl-3-ethylbenzene molecular structure lightbox
CAS RN: 14411-56-4

1-tert-Butyl-3-ethylbenzene

  • Product code: SSC-055357
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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: 5ml
  • 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 14411-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥95% 0 Out of Stock Beijing Inquiry

14411-56-4 / 1-tert-butyl-3-ethylbenzene

Standard CAS: 14411-56-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14411-56-4
Multi CAS
No
Molecular Formula
C12H18
Molecular Weight
162.270000
Exact Mass
162.140851
SMILES
CCC1=CC(=CC=C1)C(C)(C)C
InChI
InChI=1S/C12H18/c1-5-10-7-6-8-11(9-10)12(2,3)4/h6-9H,5H2,1-4H3
InChIKey
MUJPTTGNHRHIPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
Molar refractivity
54.52
TPSA
0.0000

LogP / Solubility

WLOGP
3.55
MLOGP
3.12
XLogP3
4.4
Consensus LogP
3.69
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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