1-Chlorohexadecane

CAS: 4860-03-1 · C16H33Cl

2D Structure

Loading 3D structure...

CAS Registry Number

4860-03-1

SMILES

CCCCCCCCCCCCCCCCCl

InChI Key

CLWAXFZCVYJLLM-UHFFFAOYSA-N

InChI

InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	260.89 g/mol	CAS Common Chemistry
	260.8929999999999 g/mol	RDKit
	260.893 g/mol	RDKit
Density	0.84 g/cm³	CAS Common Chemistry
	0.8384 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	322 °C	CAS Common Chemistry
Canonical SMILES	ClCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=CLWAXFZCVYJLLM-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	17.9 °C	CAS Common Chemistry
Name	1-Chlorohexadecane	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	6.706500000000006	RDKit
	6.7065	RDKit
	7.05	chempirical lib
Molar Refractivity	81.03200000000007 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	260.227078736 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 = 260.89 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.

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