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CAS 13552-80-2 TRIUNDECANOIN molecular structure lightbox
CAS RN: 13552-80-2

TRIUNDECANOIN

  • Product code: SSC-044038
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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: >97%
  • 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 13552-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

13552-80-2 / 2,3-di(undecanoyloxy)propyl undecanoate

Standard CAS: 13552-80-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13552-80-2
Multi CAS
No
Molecular Formula
C36H68O6
Molecular Weight
596.900000
Exact Mass
596.501590
SMILES
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChI
InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3
InChIKey
MBXVIRZWSHICAV-UHFFFAOYSA-N

Physical Properties

Melting Point
31.2 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.92
Rotatable bonds
32
H-bond acceptors
6
Molar refractivity
173.48
TPSA
78.9

LogP / Solubility

WLOGP
10.58
MLOGP
9.36
XLogP3
13.8
Consensus LogP
11.25
Log S (ESOL)
-8.09
Class (ESOL)
Insoluble
Log S (Ali)
-12.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.16
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)
1.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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