Cyclopropylacetylene

CAS: 6746-94-7 | C5H6

2D Structure

Loading 3D structure...

CAS Registry Number

6746-94-7

SMILES

C#CC1CC1

InChI Key

NPTDXPDGUHAFKC-UHFFFAOYSA-N

InChI

InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	66.10 g/mol	CAS Common Chemistry
	66.10300000000001 g/mol	RDKit
	66.103 g/mol	RDKit
Density	0.78 g/cm³	CAS Common Chemistry
	0.7792 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Cyclopropylacetylene	CAS Common Chemistry
Boiling Point	51.5-52.5 °C	CAS Common Chemistry
Canonical SMILES	C#CC1CC1	CAS Common Chemistry
InChI	InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2	CAS Common Chemistry
InChI Key	InChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	294 °C (decomp)	CAS Common Chemistry
Name	Cyclopropylacetylene	CAS Common Chemistry
Heavy Atom Count	5	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	1.0295999999999998	RDKit
	1.0296	RDKit
Molar Refractivity	21.55699999999999 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.6	RDKit
Exact Mass	66.046950192 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.

Other compounds with formula C5H6.