1,1-Dimethylethyl Carbamate

CAS: 4248-19-5 | C5H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

4248-19-5

SMILES

CC(C)(C)OC(=N)O

InChI Key

LFKDJXLFVYVEFG-UHFFFAOYSA-N

InChI

InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	117.15 g/mol	CAS Common Chemistry
	117.14799999999998 g/mol	RDKit
	117.148 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)N	CAS Common Chemistry
InChI	InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)	CAS Common Chemistry
InChI Key	InChIKey=LFKDJXLFVYVEFG-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	105-108 °C	CAS Common Chemistry
Name	1,1-Dimethylethyl carbamate	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	53.31 Å²	RDKit
LogP	1.29427	RDKit
	1.2943	RDKit
Molar Refractivity	31.19349999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8	RDKit
Exact Mass	117.078978592 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 C5H11NO2.