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CAS 17696-37-6 4-tert-butyl-2,5-xylenol molecular structure lightbox
CAS RN: 17696-37-6

4-tert-butyl-2,5-xylenol

  • Product code: SSC-077405
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 17696-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

17696-37-6 / 4-tert-butyl-2,5-dimethylphenol

Standard CAS: 17696-37-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17696-37-6
Multi CAS
No
Molecular Formula
C12H18O
Molecular Weight
178.270000
Exact Mass
178.135765
SMILES
CC1=CC(=C(C=C1O)C)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7,13H,1-5H3
InChIKey
ZSPDNAYHQYQUPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.28
TPSA
20.23

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
4
Consensus LogP
3.41
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-1.46

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

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 27 of 28 companies (only 3.6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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