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CAS 26761-40-0 Diisodecyl Phthalate (mixture of branched chain isomers) molecular structure lightbox
CAS RN: 26761-40-0

Diisodecyl Phthalate (mixture of branched chain isomers)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250821 25ml / 100ml / 500ml / 2.5L / 10L Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: ICTP0299
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26761-40-0 / bis(8-methylnonyl) benzene-1,2-dicarboxylate

Standard CAS: 26761-40-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26761-40-0
Multi CAS
Yes
Molecular Formula
C28H46O4
Molecular Weight
446.700000
Exact Mass
446.339610
InChI
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
InChIKey
ZVFDTKUVRCTHQE-UHFFFAOYSA-N

Physical Properties

Melting Point
-58 °F (NTP, 1992) -50 °C
Boiling Point
482 to 495 °F at 4 mmHg (NTP, 1992) BP: 253 °C at 4 mm Hg at 0.5kPa: 250-257 °C
Density
0.967 at 68 °F (USCG, 1999) - Less dense than water; will float 0.966 g/cu cm at 20 °C Bulk density: 8 lb/gal Relative density (water = 1): 0.96
Physical Description
Diisodecyl phthalate appears as colorless liquid. May float or sink in water. (USCG, 1999) Liquid; Other Solid; Pellets or Large Crystals; Dry Powder, Liquid Clear liquid; [Hawley] Oily viscous liquid; [CHEMINFO] CLEAR VISCOUS LIQUID.
Appearance
Clear liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
132.09
TPSA
52.6

LogP / Solubility

WLOGP
7.99
MLOGP
7.06
XLogP3
10.6
Consensus LogP
8.55
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.36
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)
0.23

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
2.5

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