Octadecane

CAS: 593-45-3 · C18H38

2D Structure

Loading 3D structure...

CAS Registry Number

593-45-3

SMILES

CCCCCCCCCCCCCCCCCC

InChI Key

RZJRJXONCZWCBN-UHFFFAOYSA-N

InChI

InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	254.50 g/mol	CAS Common Chemistry
	254.5019999999999 g/mol	RDKit
	254.502 g/mol	RDKit
Density	0.78 g/cm³	CAS Common Chemistry
	0.7786 g/cm3 @ 28 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Octadecane	CAS Common Chemistry
Boiling Point	316.3 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=RZJRJXONCZWCBN-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	28.2 °C	CAS Common Chemistry
Name	Octadecane	CAS Common Chemistry
Heavy Atom Count	18	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	15	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	7.267800000000007	RDKit
	7.2678	RDKit
	7.27	chempirical lib
Molar Refractivity	85.22000000000008 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	254.297351216 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 = 254.50 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.

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