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CAS 2219-72-9 4-tert-butyl-m-cresol molecular structure lightbox
CAS RN: 2219-72-9

4-tert-butyl-m-cresol

  • Product code: SSC-106713
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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 2219-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shanghai Inquiry

2219-72-9 / 4-tert-butyl-3-methylphenol

Standard CAS: 2219-72-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2219-72-9
Multi CAS
No
Molecular Formula
C11H16O
Molecular Weight
164.240000
Exact Mass
164.120115
SMILES
CC1=C(C=CC(=C1)O)C(C)(C)C
InChI
InChI=1S/C11H16O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h5-7,12H,1-4H3
InChIKey
JKINPMFPGULFQY-UHFFFAOYSA-N

Physical Properties

Physical Description
Mono-tert-butyl-m-cresol appears as a clear colorless liquid. Less dense than water and insoluble in water. Used as a disinfectant, to make rubber, as a lubricating oil additive, and for many other uses.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.54
TPSA
20.23

LogP / Solubility

WLOGP
3
MLOGP
2.63
XLogP3
3.5
Consensus LogP
3.04
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-1.59

Drug-likeness / Medicinal Chemistry

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

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