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2-Methylhexanoic Acid
CAS: 4536-23-6 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4536-23-6
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
2-Methylhexanoic Acid
Hexanoic acid, 2-methyl-
Caproic acid, α-methyl-
2-Methylhexanoic acid
α-Methylcaproic acid
2-Hexanecarboxylic acid
2-Methylcaproic acid
(±)-2-Methylhexanoic acid
Identifiers:
SMILES:
CCCCC(C)C(=O)O
InChI:
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
Key Properties
Boiling Point
203-205 °C @ Press: 683 Torr
CAS Common Chemistry
Density
0.96 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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9612 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 203-205 °C @ Press: 683 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CVKMFSAVYPAZTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8973 | RDKit |
| Molar Refractivity | 36.32479999999999 | RDKit |
