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CAS 96507-86-7 Diundecyl Phthalate (mixture of branched chain isomers) molecular structure lightbox
CAS RN: 96507-86-7

Diundecyl Phthalate (mixture of branched chain isomers)

  • Product code: SSC-212021
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 96507-86-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Hong Kong Inquiry

96507-86-7 / diundecyl benzene-1,2-dicarboxylate

Standard CAS: 96507-86-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
96507-86-7
Multi CAS
Yes
Molecular Formula
C30H50O4
Molecular Weight
474.700000
Exact Mass
474.370910
InChI
InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
InChIKey
QQVHEQUEHCEAKS-UHFFFAOYSA-N

Physical Properties

Melting Point
35.5 °C
Density
0.955 g/cu cm at 20 °C
Physical Description
Diundecyl phthalate is an oily colorless odorless liquid. Less dense than water. (USCG, 1999) Pellets or Large Crystals, Liquid; Pellets or Large Crystals; Liquid Solid; mp = 35.5 deg C; [HSDB] Colorless odorless liquid; [CAMEO] mp = -9 deg C; [eChemPortal: HPVIS] Liquid
Appearance
Crystals from ethanol
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
141.46
TPSA
52.6

LogP / Solubility

WLOGP
9.06
MLOGP
8.01
XLogP3
12.3
Consensus LogP
9.79
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-10
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.91
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)
0.82

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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