1-Undecyne

CAS: 2243-98-3 · C11H20

2D Structure

Loading 3D structure...

CAS Registry Number

2243-98-3

SMILES

C#CCCCCCCCCC

InChI Key

YVSFLVNWJIEJRV-UHFFFAOYSA-N

InChI

InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	152.28 g/mol	CAS Common Chemistry
	152.281 g/mol	RDKit
Density	0.80 g/cm³	CAS Common Chemistry
	0.8024 g/cm3 @ 13 °C	CAS Common Chemistry
Boiling Point	196 °C	CAS Common Chemistry
Canonical SMILES	C#CCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=YVSFLVNWJIEJRV-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-25 °C	CAS Common Chemistry
Name	1-Undecyne	CAS Common Chemistry
Heavy Atom Count	11	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	3.7603000000000026	RDKit
	3.7603	RDKit
	3.93	chempirical lib
Molar Refractivity	51.44300000000004 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8182	RDKit
	0.82	chempirical lib
Exact Mass	152.15650064 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 = 152.28 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.

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