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CAS 126-58-9 Dipentaerythritol molecular structure lightbox
CAS RN: 126-58-9

Dipentaerythritol

  • Product code: SSC-031437
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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: 1000g
  • 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 126-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1000g ≥95% 0 Out of Stock Beijing Inquiry

126-58-9 / 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

Standard CAS: 126-58-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
126-58-9
Multi CAS
No
Molecular Formula
C10H22O7
Molecular Weight
254.280000
Exact Mass
254.136553
SMILES
C(C(CO)(CO)COCC(CO)(CO)CO)O
InChI
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2
InChIKey
TXBCBTDQIULDIA-UHFFFAOYSA-N

Physical Properties

Melting Point
212-220 °C
Density
1.33 @ 25 °C/4 °C
Physical Description
Dry Powder; Liquid; Pellets or Large Crystals Off-white or white solid; [HSDB] White powder
Appearance
OFF-WHITE, FREEFLOWING POWDER White crystalline compound
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
6
Molar refractivity
58.2
TPSA
130.61

LogP / Solubility

WLOGP
-3.07
MLOGP
-2.7
XLogP3
-3.8
Consensus LogP
-3.19
Log S (ESOL)
1.18
Class (ESOL)
Highly soluble
Log S (Ali)
0.57
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-6.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 576 of 578 companies (only 0.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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