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(+)-2-Methylbutanoic Acid
CAS: 1730-91-2 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1730-91-2
Molecular Formula:
C5H10O2
Molecular Mass:
102.13 g/mol
Names and Synonyms:
(+)-2-Methylbutanoic Acid
Butanoic acid, 2-methyl-, (2S)-
Butyric acid, 2-methyl-, (S)-
Butanoic acid, 2-methyl-, (S)-
Butyric acid, 2-methyl-, l-
(2S)-2-Methylbutanoic acid
(+)-2-Methylbutyric acid
S-(+)-2-Methylbutanoic acid
(S)-2-Methylbutanoic acid
(S)-(+)-2-Methylbutyric acid
(+)-(S)-2-Methylbutanoic acid
(S)-2-Methylbutyric acid
(+)-2-Methylbutanoic acid
(+)-α-Methylbutyric acid
(2S)-2-Methylbutyric acid
(2S)-2-Methylbutanoic acid
Identifiers:
SMILES:
CC[C@H](C)C(=O)O
InChI:
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
Key Properties
Boiling Point
172-174 °C
CAS Common Chemistry
Melting Point
218-220 °C (decomp)
CAS Common Chemistry
Density
0.93 g/cm³
CAS Common Chemistry
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 | 102.13 g/mol | CAS Common Chemistry |
| 102.13299999999998 g/mol | RDKit | |
| 102.06807956 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9332 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 172-174 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLAMNBDJUVNPJU-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C (decomp) | CAS Common Chemistry |
| Name | (+)-2-Methylbutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1171 | RDKit |
| Molar Refractivity | 27.090799999999987 | RDKit |
