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CAS 179554-06-4 2,6-diisopropylbenzaldehyde molecular structure lightbox
CAS RN: 179554-06-4

2,6-diisopropylbenzaldehyde

  • Product code: SSC-079997
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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, 5g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 179554-06-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 3 In Stock Shenzhen Inquiry
0.25g ≥95% 3 In Stock Shanghai Inquiry
5g ≥95% 3 In Stock Shanghai Inquiry
1g ≥95% 2 In Stock Beijing Inquiry

179554-06-4 / 2,6-di(propan-2-yl)benzaldehyde

Standard CAS: 179554-06-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179554-06-4
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)C=O
InChI
InChI=1S/C13H18O/c1-9(2)11-6-5-7-12(10(3)4)13(11)8-14/h5-10H,1-4H3
InChIKey
GZFISEJDSZLVPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
60.01
TPSA
17.07

LogP / Solubility

WLOGP
3.75
MLOGP
3.3
XLogP3
3.6
Consensus LogP
3.55
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

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)
-1.22

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

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