1-Docosene

CAS: 1599-67-3 · C22H44

2D Structure

Loading 3D structure...

CAS Registry Number

1599-67-3

SMILES

C=CCCCCCCCCCCCCCCCCCCCC

InChI Key

SPURMHFLEKVAAS-UHFFFAOYSA-N

InChI

InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	308.59 g/mol	CAS Common Chemistry
	308.59400000000005 g/mol	RDKit
	308.594 g/mol	RDKit
Boiling Point	367 °C	CAS Common Chemistry
Canonical SMILES	C=CCCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=SPURMHFLEKVAAS-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	38 °C	CAS Common Chemistry
Name	1-Docosene	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	19	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	8.604200000000004	RDKit
	8.6042	RDKit
	8.47	chempirical lib
Molar Refractivity	103.5940000000001 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.9091	RDKit
	0.91	chempirical lib
Exact Mass	308.344301408 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 = 308.59 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)