6-Chloro-1-Hexyne

CAS: 10297-06-0 · C6H9Cl

2D Structure

Loading 3D structure...

CAS Registry Number

10297-06-0

SMILES

C#CCCCCCl

InChI Key

ZUKOCGMVJUXIJA-UHFFFAOYSA-N

InChI

InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	116.59 g/mol	CAS Common Chemistry
	116.59100000000001 g/mol	RDKit
	116.591 g/mol	RDKit
	116.588 g/mol	chempirical lib
Density	0.95 g/cm³	CAS Common Chemistry
	0.9543 g/cm3 @ 420 °C	CAS Common Chemistry
Boiling Point	143-144 °C	CAS Common Chemistry
Canonical SMILES	ClCCCCC#C	CAS Common Chemistry
InChI	InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2	CAS Common Chemistry
InChI Key	InChIKey=ZUKOCGMVJUXIJA-UHFFFAOYSA-N	CAS Common Chemistry
Name	6-Chloro-1-hexyne	CAS Common Chemistry
Heavy Atom Count	7	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.0286999999999997	RDKit
	2.0287	RDKit
Molar Refractivity	33.40399999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.6667	RDKit
	0.67	chempirical lib
Exact Mass	116.039277968 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 = 116.59 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.

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