Heptacosane

CAS: 593-49-7 · C27H56

2D Structure

Loading 3D structure...

CAS Registry Number

593-49-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Key

BJQWYEJQWHSSCJ-UHFFFAOYSA-N

InChI

InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	380.75 g/mol	CAS Common Chemistry
	380.74500000000023 g/mol	RDKit
	380.745 g/mol	RDKit
Density	0.77 g/cm³	CAS Common Chemistry
	0.7730 g/cm3 @ 65 °C	CAS Common Chemistry
Boiling Point	442 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=BJQWYEJQWHSSCJ-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	59.5 °C	CAS Common Chemistry
Name	Heptacosane	CAS Common Chemistry
Heavy Atom Count	27	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	24	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	10.77869999999999	RDKit
	10.7787	RDKit
	10.78	chempirical lib
Molar Refractivity	126.77300000000012 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	380.438201792 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 = 380.75 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.

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