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1-Methylethyl (2S)-2-Hydroxypropanoate
CAS: 63697-00-7 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63697-00-7
Molecular Formula:
C6H12O3
Molecular Mass:
132.16 g/mol
Names and Synonyms:
1-Methylethyl (2S)-2-Hydroxypropanoate
Propanoic acid, 2-hydroxy-, 1-methylethyl ester, (2S)-
Propanoic acid, 2-hydroxy-, 1-methylethyl ester, (S)-
1-Methylethyl (2S)-2-hydroxypropanoate
Isopropyl (S)-lactate
Isopropyl (S)-2-hydroxypropionate
Isopropyl (S)-(-)-lactate
Isopropyl L-(+)-lactate
(-)-Isopropyl lactate
(S)-Isopropyl 2-hydroxypropanoate
Identifiers:
SMILES:
CC(C)OC(=O)[C@H](C)O
InChI:
InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KIWATKANDHUUOB-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | 1-Methylethyl (2S)-2-hydroxypropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.31880000000000003 | RDKit |
| Molar Refractivity | 32.908799999999985 | RDKit |
