CAS RN: 65402-55-3
1,2,3-PROPANETRIOL TRIS(OCTANOATE-1-13C)
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS65402-55-3
- Purity/Analytical Methods: >99.0%
65402-55-3 / 2,3-di(octanoyloxy)propyl octanoate
Basic Information
CAS
65402-55-3
Multi CAS
Yes
Molecular Formula
C27H50O6
Molecular Weight
470.700000
Exact Mass
470.360739
InChI
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3/i25+1,26+1,27+1
InChIKey
VLPFTAMPNXLGLX-UTXJEHKQSA-N
Physical Properties
Melting Point
50 °F (NTP, 1992)
10 °C
9.00 to 11.00 °C. @ 760.00 mm Hg
Boiling Point
451.6 °F at 760 mmHg (NTP, 1992)
233 °C
232.00 to 234.00 °C. @ 760.00 mm Hg
Density
0.954 at 68 °F (NTP, 1992) - Less dense than water; will float
0.9540 at 20 °C
Physical Description
Tricaprylin is an odorless viscous clear colorless to amber-brown liquid. (NTP, 1992)
Colorless to amber-brown viscous, odorless liquid; mp = 10 deg C; [NTP] Colorless to light yellow odorless liquid;
Solid
Appearance
Clear, colorless to amber liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.89
Rotatable bonds
23
H-bond acceptors
6
Molar refractivity
131.93
TPSA
78.9
LogP / Solubility
WLOGP
7.07
MLOGP
6.25
XLogP3
8.9
Consensus LogP
7.41
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.34
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)
-0.57
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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