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31394-54-4

31394-54-4 structural image
Product Name: ISOHEPTANE
Formula: C7H16
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Liquid
Boiling Point 90 °C
Melting Point -118 °C
Flash Point -18 °C c.c.
Solubility Solubility in water: none
Density Relative density (water = 1): 0.68
Vapor Density Relative vapor density (air = 1): 3.4
Vapor Pressure 66.0 [mmHg]
Autoignition Temperature 220 °C
Kovats Retention Index 664.8 656.8 657.59 662.9 658.98 656.9 659.6 660.46 660.54 667 661.02 661.15 661 667.4 667.4 667.7 663 659 666.9 667.3 667.6 665 667 664.7 667.7 667.8 667.8 667.8 667.8 671 665 667.6 667.6 667.7 668.1 668 668 666 667 667 667.1 667.4 667.5 667.6 666 666 666 667 667 667 667.8 667.8 667 659 667 667 668 663 668.35 668.68 669.01 669.5 669.95 668 667 668 667 667 662.5 669 664.5 667 667 664.2 668.5 658.18 663 666 664.2 664 666.4 658.7 666 667 667 662 662 667 667 664 659 667 667 667 676 676 654
Chemical Classes Solvents -> Aliphatics, Saturated (<C12)

COMPUTED DESCRIPTORS

Molecular Weight 100.20 g/mol
XLogP3 3.7
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 0
Rotatable Bond Count 3
Exact Mass 100.125200510 g/mol
Monoisotopic Mass 100.125200510 g/mol
Topological Polar Surface Area 0 Ų
Heavy Atom Count 7
Formal Charge 0
Complexity 29
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

2-Methylhexane is a natural product found in Apium graveolens with data available.