1-Octadecyne

CAS: 629-89-0 · C18H34

2D Structure

Loading 3D structure...

CAS Registry Number

629-89-0

SMILES

C#CCCCCCCCCCCCCCCCC

InChI Key

IYDNQWWOZQLMRH-UHFFFAOYSA-N

InChI

InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	250.47 g/mol	CAS Common Chemistry
	250.4699999999999 g/mol	RDKit
Boiling Point	313 °C	CAS Common Chemistry
Canonical SMILES	C#CCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=IYDNQWWOZQLMRH-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	22.5 °C	CAS Common Chemistry
Name	1-Octadecyne	CAS Common Chemistry
Heavy Atom Count	18	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	6.491000000000007	RDKit
	6.491	RDKit
	6.66	chempirical lib
Molar Refractivity	83.76200000000007 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8889	RDKit
	0.89	chempirical lib
Exact Mass	250.266051088 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 = 250.47 g/mol. Edit any field — others recompute live.

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