Heptadecane

CAS: 629-78-7 · C17H36

2D Structure

Loading 3D structure...

CAS Registry Number

629-78-7

SMILES

CCCCCCCCCCCCCCCCC

InChI Key

NDJKXXJCMXVBJW-UHFFFAOYSA-N

InChI

InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	240.47 g/mol	CAS Common Chemistry
	240.4749999999999 g/mol	RDKit
	240.475 g/mol	RDKit
Density	0.77 g/cm³	CAS Common Chemistry
	0.7732 g/cm3 @ 30 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Heptadecane	CAS Common Chemistry
Boiling Point	302 °C	CAS Common Chemistry
Canonical SMILES	CCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=NDJKXXJCMXVBJW-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	22 °C	CAS Common Chemistry
Name	Heptadecane	CAS Common Chemistry
Heavy Atom Count	17	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	14	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	6.877700000000007	RDKit
	6.8777	RDKit
	6.88	chempirical lib
Molar Refractivity	80.60300000000008 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	240.281701152 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 = 240.47 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.

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