1-Hexadecyne

CAS: 629-74-3 · C16H30

2D Structure

Loading 3D structure...

CAS Registry Number

629-74-3

SMILES

C#CCCCCCCCCCCCCCC

InChI Key

UCIDYSLOTJMRAM-UHFFFAOYSA-N

InChI

InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	222.42 g/mol	CAS Common Chemistry
	222.41599999999994 g/mol	RDKit
	222.416 g/mol	RDKit
Boiling Point	284 °C	CAS Common Chemistry
Canonical SMILES	C#CCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=UCIDYSLOTJMRAM-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	15 °C	CAS Common Chemistry
Name	1-Hexadecyne	CAS Common Chemistry
Heavy Atom Count	16	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	12	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	5.710800000000006	RDKit
	5.7108	RDKit
	5.88	chempirical lib
Molar Refractivity	74.52800000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.875	RDKit
	0.88	chempirical lib
Exact Mass	222.23475095999999 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 = 222.42 g/mol. Edit any field — others recompute live.

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