Pentacosane

CAS: 629-99-2 · C25H52

2D Structure

Loading 3D structure...

CAS Registry Number

629-99-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC

InChI Key

YKNWIILGEFFOPE-UHFFFAOYSA-N

InChI

InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	352.69 g/mol	CAS Common Chemistry
	352.69100000000014 g/mol	RDKit
	352.691 g/mol	RDKit
Boiling Point	401.9 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=YKNWIILGEFFOPE-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	54 °C	CAS Common Chemistry
Name	Pentacosane	CAS Common Chemistry
Heavy Atom Count	25	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	22	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	9.998499999999995	RDKit
	9.9985	RDKit
	10.0	chempirical lib
Molar Refractivity	117.53900000000012 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	352.406901664 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 = 352.69 g/mol. Edit any field — others recompute live.

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