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CAS 94-51-9 DIPROPYLENEGLYCOL DIBENZOATE molecular structure lightbox
CAS RN: 94-51-9

DIPROPYLENEGLYCOL DIBENZOATE

  • Product code: SSC-208549
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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: 1g
  • 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 94-51-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

94-51-9 / 3-(3-benzoyloxypropoxy)propyl benzoate

Standard CAS: 94-51-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
94-51-9
Multi CAS
Yes
Molecular Formula
C20H22O5
Molecular Weight
342.400000
Exact Mass
342.146724
InChI
InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKey
BYQDGAVOOHIJQS-UHFFFAOYSA-N

Physical Properties

Melting Point
-22 °F (USCG, 1999)
Boiling Point
446 °F at 760 mmHg (USCG, 1999)
Density
1.13 (USCG, 1999) - Denser than water; will sink
Physical Description
Straw-colored viscous liquid with faint aromatic odor. (USCG, 1999)
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
93.5
TPSA
61.83

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.9
Consensus LogP
3.5
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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