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Molecule
(+)-Glycidyl Butyrate
CAS: 65031-96-1 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65031-96-1
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
65031-96-1
SMILES
CCCC(=O)OC[C@@H]1CO1
InChI Key
YLNSNVGRSIOCEU-LURJTMIESA-N
InChI
InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
Names and Synonyms
- (+)-Glycidyl Butyrate Synonym
- Butanoic acid, (2S)-2-oxiranylmethyl ester Synonym
- Butanoic acid, oxiranylmethyl ester, (S)- Synonym
- Butanoic acid, (2S)-oxiranylmethyl ester Synonym
- (+)-Glycidyl butyrate Synonym
- (S)-Glycidyl butyrate Synonym
- (S)-Oxiranylmethyl butyrate Synonym
- (S)-(+)-Glycidyl butyrate Synonym
- [(2S)-Oxiran-2-yl]methyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.16999999999996 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 |
| 35.53 Ų | chempirical lib | |
| LogP | 0.7285 | RDKit |
| Molar Refractivity | 35.607 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
Spectral Data
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.
External Resources
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MW = 144.17 g/mol. Edit any field — others recompute live.
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