1-Pentadecyne

CAS: 765-13-9 · C15H28

2D Structure

Loading 3D structure...

CAS Registry Number

765-13-9

SMILES

C#CCCCCCCCCCCCCC

InChI Key

DONJGKADZJEXRJ-UHFFFAOYSA-N

InChI

InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	208.39 g/mol	CAS Common Chemistry
	208.38899999999995 g/mol	RDKit
	208.389 g/mol	RDKit
Boiling Point	268 °C	CAS Common Chemistry
Canonical SMILES	C#CCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=DONJGKADZJEXRJ-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	10 °C	CAS Common Chemistry
Name	1-Pentadecyne	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	11	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	5.320700000000005	RDKit
	5.3207	RDKit
	5.49	chempirical lib
Molar Refractivity	69.91100000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8667	RDKit
	0.87	chempirical lib
Exact Mass	208.219100896 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 = 208.39 g/mol. Edit any field — others recompute live.

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