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2-Ethyl-2-Oxazoline

CAS: 10431-98-8 | C5H9NO

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 10431-98-8
Molecular Formula: C5H9NO
Molecular Weight: 99.133 g/mol

Names and Synonyms:

2-Ethyl-2-Oxazoline
NSC 136557
2-Ethyloxazoline
2-Ethyl-2-oxazoline
2-Ethyl-4,5-dihydrooxazole
2-Oxazoline, 2-ethyl-
Oxazole, 2-ethyl-4,5-dihydro-

Identifiers:

SMILES:
CCC1=NCCO1
InChI:
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
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.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 99.133 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 99.068413908 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 1 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 21.59 Ų RDKit

Physical Properties

Property Value Source
LogP 0.8251000000000001 RDKit
molecular_mass 99.13 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/2-Ethyl-2-oxazoline None Legacy Database
cas-boiling-point 56-58 °C @ Press: 100 Torr None Legacy Database
cas-canonical-smile N1=C(OCC1)CC None Legacy Database
cas-inchi InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3 None Legacy Database
cas-inchi-key InChIKey=NYEZZYQZRQDLEH-UHFFFAOYSA-N None Legacy Database
cas-name 2-Ethyl-2-oxazoline None Legacy Database
wikipedia-name 2-Ethyl-2-oxazoline None Legacy Database

Molar

Property Value Source
Molar Refractivity 28.544999999999987 RDKit

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