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Methyl (+)-3-Hydroxybutanoate
CAS: 53562-86-0 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53562-86-0
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999999 g/mol
Names and Synonyms:
Methyl (+)-3-Hydroxybutanoate
Butanoic acid, 3-hydroxy-, methyl ester, (3S)-
Butanoic acid, 3-hydroxy-, methyl ester, (S)-
Methyl (S)-3-hydroxybutyrate
(S)-Methyl 3-hydroxybutanoate
(S)-3-Hydroxybutanoic acid methyl ester
Methyl (+)-3-hydroxybutanoate
(+)-(3S)-3-Hydroxybutanoic acid methyl ester
(3S)-3-Hydroxybutanoic acid methyl ester
(S)-3-Hydroxybutyric acid methyl ester
Identifiers:
SMILES:
COC(=O)C[C@H](C)O
InChI:
InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.13 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 70-72 °C @ Press: 17 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)CC(O)C None | Legacy Database |
| cas-density | 1.0524 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=LDLDJEAVRNAEBW-BYPYZUCNSA-N None | Legacy Database |
| cas-name | Methyl (+)-3-hydroxybutanoate None | Legacy Database |
| LogP | -0.06970000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.313799999999986 | RDKit |
