1-Tridecyne

CAS: 26186-02-7 · C13H24

2D Structure

Loading 3D structure...

CAS Registry Number

26186-02-7

SMILES

C#CCCCCCCCCCCC

InChI Key

GZEDKDBFUBPZNG-UHFFFAOYSA-N

InChI

InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1H,4-13H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	180.33 g/mol	CAS Common Chemistry
	180.33499999999998 g/mol	RDKit
	180.335 g/mol	RDKit
Canonical SMILES	C#CCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1H,4-13H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=GZEDKDBFUBPZNG-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	2.5 °C	CAS Common Chemistry
Name	1-Tridecyne	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	9	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	4.540500000000004	RDKit
	4.5405	RDKit
	4.71	chempirical lib
Molar Refractivity	60.67700000000005 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8462	RDKit
	0.85	chempirical lib
Exact Mass	180.187800768 g/mol	RDKit
Boiling Point	130 °C @ 30 Torr	CAS Common Chemistry

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 = 180.33 g/mol. Edit any field — others recompute live.

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