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Butyl Glycolate
CAS: 7397-62-8 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7397-62-8
Molecular Formula:
C6H12O3
Molecular Mass:
132.16 g/mol
Names and Synonyms:
Butyl Glycolate
Acetic acid, 2-hydroxy-, butyl ester
Glycolic acid, butyl ester
Acetic acid, hydroxy-, butyl ester
Butyl glycolate
Butoxycarbonylmethanol
Butyl hydroxyacetate
Polysolvan O
n-Butyl glycolate
Butyl 2-hydroxyacetate
Identifiers:
SMILES:
CCCCOC(=O)CO
InChI:
InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3
Key Properties
Boiling Point
87-88 °C @ Press: 20.5 Torr
CAS Common Chemistry
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Boiling Point | 87-88 °C @ Press: 20.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFGRALUHHHDIQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl glycolate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.322 | RDKit |
| Molar Refractivity | 32.95279999999998 | RDKit |
