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Molecule
Propanoic Acid, 2-Hydroxy-, 2-Methylpropyl Ester, (2R)-
CAS: 61597-96-4 · C7H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61597-96-4
- Molecular Formula
- C7H14O3
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
61597-96-4
SMILES
CC(C)COC(=O)[C@@H](C)O
InChI Key
WBPAQKQBUKYCJS-ZCFIWIBFSA-N
InChI
InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1
Names and Synonyms
- Propanoic Acid, 2-Hydroxy-, 2-Methylpropyl Ester, (2R)- Systematic Name
- Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (2R)- Synonym
- Propanoic acid, 2-hydroxy-, 2-methylpropyl ester, (R)- Synonym
- (R)-(+)-Isobutyl lactate Synonym
- Isobutyl (R)-lactate Synonym
- Isobutyl (R)-2-hydroxypropionate Synonym
- (R)-Lactic acid isobutyl ester Synonym
- (R)-(+)-Lactic acid isobutyl ester Synonym
- D-Isobutyl lactate Synonym
- (+)-Isobutyl lactate Synonym
- (+)-Isobutyl D-lactate Synonym
- 2-Methylpropyl (2R)-2-hydroxypropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.186 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 146.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O3.
