Back to Search
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 Weight:
146.18599999999998 g/mol
Names and Synonyms:
Propanoic Acid, 2-Hydroxy-, 2-Methylpropyl Ester, (2R)-
2-Methylpropyl (2R)-2-hydroxypropanoate
(+)-Isobutyl D-lactate
(+)-Isobutyl lactate
D-Isobutyl lactate
(R)-(+)-Lactic acid isobutyl ester
(R)-Lactic acid isobutyl ester
Isobutyl (R)-2-hydroxypropionate
Isobutyl (R)-lactate
(R)-(+)-Isobutyl lactate
Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (R)-
Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (2R)-
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.18599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5664 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC(C)C)C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=WBPAQKQBUKYCJS-ZCFIWIBFSA-N None | Legacy Database |
| cas-name | Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (2R)- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.477799999999995 | RDKit |
