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Molecule
Methyl (-)-3-Hydroxybutyrate
CAS: 3976-69-0 · C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3976-69-0
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
3976-69-0
SMILES
COC(=O)C[C@@H](C)O
InChI Key
LDLDJEAVRNAEBW-SCSAIBSYSA-N
InChI
InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1
Names and Synonyms
- Methyl (-)-3-Hydroxybutyrate Synonym
- Butanoic acid, 3-hydroxy-, methyl ester, (3R)- Synonym
- Butanoic acid, 3-hydroxy-, methyl ester, (R)- Synonym
- Butyric acid, 3-hydroxy-, methyl ester, D-(-)- Synonym
- D-3-Hydroxybutyric acid methyl ester Synonym
- Methyl (R)-3-hydroxybutanoate Synonym
- Methyl (-)-3-hydroxybutyrate Synonym
- Methyl (R)-3-hydroxybutyrate Synonym
- (R)-β-Hydroxybutyric acid methyl ester Synonym
- Methyl 3R-hydroxybutyrate Synonym
- Methyl (R)-(-)-3-hydroxybutyrate Synonym
- Methyl (-)-3-hydroxybutanoate Synonym
- Methyl (R)-3-hydroxybutanoate Synonym
- (-)-(3R)-3-Hydroxybutanoic acid methyl ester Synonym
- (3R)-3-Hydroxybutanoic acid methyl ester Synonym
- Methyl (3R)-hydroxybutanoate Synonym
- (R)-(-)-3-Hydroxy-n-butyrate methyl ester Synonym
- Methyl (R)-3-hydroxybutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.132 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0523 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDLDJEAVRNAEBW-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | Methyl (-)-3-hydroxybutyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.06970000000000004 | RDKit |
| -0.0697 | RDKit | |
| Molar Refractivity | 28.313799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 g/mol | RDKit |
| Boiling Point | 63-66 °C @ 10 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.
External Resources
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Quick conversion
MW = 118.13 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
