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(+)-Glycidyl Butyrate
CAS: 65031-96-1 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65031-96-1
Molecular Formula:
C7H12O3
Molecular Weight:
144.16999999999996 g/mol
Names and Synonyms:
(+)-Glycidyl Butyrate
Butanoic acid, (2S)-2-oxiranylmethyl ester
Butanoic acid, oxiranylmethyl ester, (S)-
Butanoic acid, (2S)-oxiranylmethyl ester
(+)-Glycidyl butyrate
(S)-Glycidyl butyrate
(S)-Oxiranylmethyl butyrate
(S)-(+)-Glycidyl butyrate
[(2S)-Oxiran-2-yl]methyl butanoate
Identifiers:
SMILES:
CCCC(=O)OC[C@@H]1CO1
InChI:
InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.16999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.83 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7285 | RDKit |
| molecular_mass | 144.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC1OC1)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=YLNSNVGRSIOCEU-LURJTMIESA-N None | Legacy Database |
| cas-name | (+)-Glycidyl butyrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.607 | RDKit |
