CAS RN: 92112-69-1
HEXANES, MIXTURE OF ISOMERS, FOR SPECTROSCOPY, 95+%
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- Product code: starshine_CAS92112-69-1
- Purity/Analytical Methods: >99.0%
92112-69-1 / 2-methylpentane
Basic Information
CAS
92112-69-1
Multi CAS
Yes
Molecular Formula
C6H14
Molecular Weight
86.180000
Exact Mass
86.109550
InChI
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChIKey
VLKZOEOYAKHREP-UHFFFAOYSA-N
Physical Properties
Melting Point
-244.6 °F (USCG, 1999)
-153.6 °C
-153 °C
-245 to -148 °F
Boiling Point
140.5 °F at 760 mmHg (USCG, 1999)
60.21 °C
60 °C
122-145 °F
Density
0.653 at 68 °F (USCG, 1999) - Less dense than water; will float
0.6550 g/cu cm at 25 °C
Relative density (water = 1): 0.65
0.65-0.66
Physical Description
Watery liquid with a gasoline-like odor, Floats on water. Produces an irritating vapor. (USCG, 1999)
Methyl pentane appears as colorless liquid. Isomers (2-methyl, 3-methyl) are possible and present in technical mixtures or singly for research purposes. Used in organic synthesis and as a solvent.
Liquid
Colorless liquid with a faint petroleum odor; [CHEMINFO]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Appearance
Colorless liquid
Liquid or oil
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
29.75
TPSA
0.0000
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
3.2
Consensus LogP
2.59
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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