Heneicosane

CAS: 629-94-7 · C21H44

2D Structure

Loading 3D structure...

CAS Registry Number

629-94-7

SMILES

CCCCCCCCCCCCCCCCCCCCC

InChI Key

FNAZRRHPUDJQCJ-UHFFFAOYSA-N

InChI

InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	296.58 g/mol	CAS Common Chemistry
	296.58299999999997 g/mol	RDKit
	296.583 g/mol	RDKit
Density	0.75 g/cm³	CAS Common Chemistry
	0.7477 g/cm3 @ 89 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Heneicosane	CAS Common Chemistry
Boiling Point	356.5 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=FNAZRRHPUDJQCJ-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	40.5 °C	CAS Common Chemistry
Name	Heneicosane	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	18	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	8.438100000000006	RDKit
	8.4381	RDKit
	8.44	chempirical lib
Molar Refractivity	99.0710000000001 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	296.344301408 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 = 296.58 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.

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