Cyclooctatetraene

CAS: 629-20-9 | C8H8

2D Structure

Loading 3D structure...

CAS Registry Number

629-20-9

SMILES

C1=CC=C/C=CC=C/1

InChI Key

KDUIUFJBNGTBMD-DLMDZQPMSA-N

InChI

InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	104.15 g/mol	CAS Common Chemistry
	104.15199999999997 g/mol	RDKit
	104.152 g/mol	RDKit
Density	0.93 g/cm³	CAS Common Chemistry
	0.925 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Cyclooctatetraene	CAS Common Chemistry
Boiling Point	140.5 °C	CAS Common Chemistry
Canonical SMILES	C=1C=CC=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-	CAS Common Chemistry
InChI Key	InChIKey=KDUIUFJBNGTBMD-DLMDZQPMSA-N	CAS Common Chemistry
Melting Point	-4.7 °C	CAS Common Chemistry
Name	Cyclooctatetraene	CAS Common Chemistry
Heavy Atom Count	8	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	2.2248	RDKit
Molar Refractivity	36.559999999999995 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	104.062600256 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 C8H8.