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Propanoic Acid, 2-Hydroxy-, 2-Methylpropyl Ester, (2R)-
CAS: 61597-96-4 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61597-96-4
Molecular Formula:
C7H14O3
Molecular Mass:
146.19 g/mol
Names and Synonyms:
Propanoic Acid, 2-Hydroxy-, 2-Methylpropyl Ester, (2R)-
Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (2R)-
Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (R)-
(R)-(+)-Isobutyl lactate
Isobutyl (R)-lactate
Isobutyl (R)-2-hydroxypropionate
(R)-Lactic acid isobutyl ester
(R)-(+)-Lactic acid isobutyl ester
D-Isobutyl lactate
(+)-Isobutyl lactate
(+)-Isobutyl D-lactate
2-Methylpropyl (2R)-2-hydroxypropanoate
Identifiers:
SMILES:
CC(C)COC(=O)[C@@H](C)O
InChI:
InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/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 | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBPAQKQBUKYCJS-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (2R)- | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.5664 | RDKit |
| Molar Refractivity | 37.477799999999995 | RDKit |
