Icosane

CAS: 112-95-8 · C20H42

2D Structure

Loading 3D structure...

CAS Registry Number

112-95-8

SMILES

CCCCCCCCCCCCCCCCCCCC

InChI Key

CBFCDTFDPHXCNY-UHFFFAOYSA-N

InChI

InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	282.56 g/mol	CAS Common Chemistry
	282.5559999999999 g/mol	RDKit
	282.556 g/mol	RDKit
Density	0.79 g/cm³	CAS Common Chemistry
	0.7889 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Icosane	CAS Common Chemistry
Boiling Point	343 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=CBFCDTFDPHXCNY-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	36.8 °C	CAS Common Chemistry
Name	Eicosane	CAS Common Chemistry
	Icosane	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	17	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	8.048000000000007	RDKit
	8.048	RDKit
	8.05	chempirical lib
Molar Refractivity	94.4540000000001 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	282.328651344 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 282.56 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)