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Molecule
Butyl Glycolate
CAS: 7397-62-8 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7397-62-8
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
7397-62-8
SMILES
CCCCOC(=O)CO
InChI Key
VFGRALUHHHDIQI-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3
Names and Synonyms
- Butyl Glycolate Synonym
- Acetic acid, 2-hydroxy-, butyl ester Synonym
- Glycolic acid, butyl ester Synonym
- Acetic acid, hydroxy-, butyl ester Synonym
- Butyl glycolate Synonym
- Butoxycarbonylmethanol Synonym
- Butyl hydroxyacetate Synonym
- Polysolvan O Synonym
- n-Butyl glycolate Synonym
- Butyl 2-hydroxyacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 87-88 °C @ 20.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
