Octatriacontane

CAS: 7194-85-6 · C38H78

2D Structure

Loading 3D structure...

CAS Registry Number

7194-85-6

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Key

BVKCQBBZBGYNOP-UHFFFAOYSA-N

InChI

InChI=1S/C38H78/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	535.04 g/mol	CAS Common Chemistry
	535.0420000000006 g/mol	RDKit
	535.042 g/mol	RDKit
Boiling Point	512 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C38H78/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=BVKCQBBZBGYNOP-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	80-81 °C	CAS Common Chemistry
Name	Octatriacontane	CAS Common Chemistry
Heavy Atom Count	38	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	35	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	15.069799999999963	RDKit
	15.0698	RDKit
	15.07	chempirical lib
Molar Refractivity	177.55999999999952 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	534.610352496 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 = 535.04 g/mol. Edit any field — others recompute live.

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