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CAS 166412-78-8 Di-isononyl-cyclohexane-1,2-dicarboxylate molecular structure lightbox
CAS RN: 166412-78-8

Di-isononyl-cyclohexane-1,2-dicarboxylate

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  • Product code: starshine_CAS166412-78-8
  • Purity/Analytical Methods: >99.0%
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166412-78-8 / bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

Standard CAS: 166412-78-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
166412-78-8
Multi CAS
No
Molecular Formula
C26H48O4
Molecular Weight
424.700000
Exact Mass
424.355260
SMILES
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
InChIKey
HORIEOQXBKUKGQ-UHFFFAOYSA-N

Physical Properties

Boiling Point
394 °C
Density
Specific gravity slightly less than 1
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.92
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
123.21
TPSA
52.6

LogP / Solubility

WLOGP
7.09
MLOGP
6.27
XLogP3
8.9
Consensus LogP
7.42
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 136 of 136 companies. For more detailed information, please visit ECHA C&L website. Reported as not meeting GHS hazard criteria by 124 of 124 companies. For more detailed information, please visit ECHA C&L website.

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