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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 Mass:
144.17 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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.16999999999996 g/mol | RDKit | |
| 144.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLNSNVGRSIOCEU-LURJTMIESA-N | CAS Common Chemistry |
| Name | (+)-Glycidyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 0.7285 | RDKit |
| Molar Refractivity | 35.607 | RDKit |
