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CAS 26248-42-0 Tridecanol (mixture of isomers) molecular structure lightbox
CAS RN: 26248-42-0

Tridecanol (mixture of isomers)

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5 package records5 with current stock1 grade group
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Batchno.20260628 100ml In stock Inquiry
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  • Product code: ICTT0414
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26248-42-0 / tridecan-1-ol

Standard CAS: 26248-42-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26248-42-0
Multi CAS
Yes
Molecular Formula
C13H28O
Molecular Weight
200.360000
Exact Mass
200.214016
InChI
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChIKey
XFRVVPUIAFSTFO-UHFFFAOYSA-N

Physical Properties

Melting Point
32.5 °C Heat Fusion at Melting point = 4.5120X10+7 J/kmol (for the beta form) 32.00 to 33.00 °C. @ 760.00 mm Hg 30-32 °C
Boiling Point
525 °F at 760 mmHg (USCG, 1999) 152 °C at 14 mm Hg 155.00 to 156.00 °C. @ 15.00 mm Hg 274 °C
Density
0.846 at 68 °F (USCG, 1999) - Less dense than water; will float VAPOR DENSITY: 6.9 (AIR= 1) /COMMERCIAL MIXTURE/ 0.8223 at 31 °C/4 °C Relative density (water = 1): 0.8
Physical Description
Tridecanol is an oily liquid; colorless; mild, pleasant odor. Floats on water. (USCG, 1999) Liquid Colorless liquid or solid; [ICSC] White solid; Colorless liquid with a pleasant odor; [HSDB] Solid
Appearance
WATER WHITE LIQ Crystals from alcohol
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.55
TPSA
20.23

LogP / Solubility

WLOGP
4.29
MLOGP
3.77
XLogP3
5.7
Consensus LogP
4.59
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-0.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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