Isobutyl Acrylate

CAS: 106-63-8 | C7H12O2

2D Structure

Loading 3D structure...

CAS Registry Number

106-63-8

SMILES

C=CC(=O)OCC(C)C

InChI Key

CFVWNXQPGQOHRJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	128.17 g/mol	CAS Common Chemistry
	128.17099999999996 g/mol	RDKit
	128.171 g/mol	RDKit
Density	0.85 g/cm³	CAS Common Chemistry
	0.8498 g/cm3 @ 22 °C	CAS Common Chemistry
Boiling Point	132 °C	CAS Common Chemistry
Canonical SMILES	O=C(OCC(C)C)C=C	CAS Common Chemistry
InChI	InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3	CAS Common Chemistry
InChI Key	InChIKey=CFVWNXQPGQOHRJ-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-61 °C	CAS Common Chemistry
Name	Isobutyl acrylate	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	26.3 Å²	RDKit
LogP	1.3716	RDKit
Molar Refractivity	35.99399999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.5714	RDKit
	0.57	chempirical lib
Exact Mass	128.083729624 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 C7H12O2.