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Molecule
(2S)-2-(Acetyloxy)Propanoic Acid
CAS: 6034-46-4 · C5H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6034-46-4
- Molecular Formula
- C5H8O4
- Molecular Mass
- 132.11 g/mol
Identifiers
CAS Registry Number
6034-46-4
SMILES
CC(=O)O[C@@H](C)C(=O)O
InChI Key
WTLNOANVTIKPEE-VKHMYHEASA-N
InChI
InChI=1S/C5H8O4/c1-3(5(7)8)9-4(2)6/h3H,1-2H3,(H,7,8)/t3-/m0/s1
Names and Synonyms
- (2S)-2-(Acetyloxy)Propanoic Acid Synonym
- Propanoic acid, 2-(acetyloxy)-, (2S)- Synonym
- Lactic acid, acetate, L- Synonym
- Propanoic acid, 2-(acetyloxy)-, (S)- Synonym
- (2S)-2-(Acetyloxy)propanoic acid Synonym
- (+)-Lactic acid acetate Synonym
- (+)-α-Acetoxypropionic acid Synonym
- α-(Acetyloxy)-L-propionic acid Synonym
- 2(S)-Acetoxypropionic acid Synonym
- L-Lactic acid acetate Synonym
- (S)-2-Acetoxypropionic acid Synonym
- O-Acetyl-(S)-lactic acid Synonym
- L-(+)-O-Acetylactic acid Synonym
- (S)-2-Acetoxypropanoic acid Synonym
- (S)-(+)-2-Acetoxypropionic acid Synonym
- (S)-O-Acetyllactic acid Synonym
- (2S)-2-Acetoxypropanoic acid Synonym
- (S)-(+)-2-Acetoxypropanoic acid Synonym
- (S)-(-)-2-Acetoxypropanoic acid Synonym
- (2S)-2-Acetyloxypropionic acid Synonym
- (-)-O-Acetyl-L-lactic acid Synonym
- (S)-(-)-2-Acetoxypropionic acid Synonym
- (2S)-2-Acetyloxypropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.11 g/mol | CAS Common Chemistry |
| 132.115 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-3(5(7)8)9-4(2)6/h3H,1-2H3,(H,7,8)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTLNOANVTIKPEE-VKHMYHEASA-N | CAS Common Chemistry |
| Name | (2S)-2-(Acetyloxy)propanoic acid | 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 | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.022599999999999898 | RDKit |
| 0.0226 | RDKit | |
| Molar Refractivity | 28.863799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 132.042258736 g/mol | RDKit |
| Boiling Point | 137-138 °C @ 15 Torr | CAS Common Chemistry |
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.
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MW = 132.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4.
