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3-Methylpentanoic Acid
CAS: 105-43-1 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-43-1
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
3-Methylpentanoic Acid
Pentanoic acid, 3-methyl-
Valeric acid, 3-methyl-
Valeric acid, β-methyl-
3-Methylpentanoic acid
β-Methylvaleric acid
3-Methylvaleric acid
3-Methyl-n-valeric acid
Identifiers:
SMILES:
CCC(C)CC(=O)O
InChI:
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Key Properties
Boiling Point
193-196 °C @ Press: 743 Torr
CAS Common Chemistry
Melting Point
-41.6 °C
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 | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9262 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 193-196 °C @ Press: 743 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IGIDLTISMCAULB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.6 °C | CAS Common Chemistry |
| Name | 3-Methylpentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5072 | RDKit |
| Molar Refractivity | 31.70779999999998 | RDKit |
