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Molecule
Isopropyl Glycolate
CAS: 623-61-0 · C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-61-0
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
623-61-0
SMILES
CC(C)OC(=O)CO
InChI Key
AZKIQQBSVTWCGY-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3
Names and Synonyms
- Isopropyl Glycolate Synonym
- Acetic acid, 2-hydroxy-, 1-methylethyl ester Synonym
- Glycolic acid, isopropyl ester Synonym
- Acetic acid, hydroxy-, 1-methylethyl ester Synonym
- Isopropyl glycolate Synonym
- NSC 14089 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.132 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AZKIQQBSVTWCGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl glycolate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.06970000000000004 | RDKit |
| -0.0697 | RDKit | |
| Molar Refractivity | 28.313799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 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 = 118.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
