Back to Search
2-Methylheptanoic Acid
CAS: 1188-02-9 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1188-02-9
Molecular Formula:
C8H16O2
Molecular Mass:
144.21 g/mol
Names and Synonyms:
2-Methylheptanoic Acid
Heptanoic acid, 2-methyl-
2-Methylheptanoic acid
α-Methylheptanoic acid
(±)-2-Methylheptanoic acid
Identifiers:
SMILES:
CCCCCC(C)C(=O)O
InChI:
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Key Properties
Boiling Point
121-122 °C @ Press: 13 Torr
CAS Common Chemistry
Density
0.91 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 | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9122 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121-122 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NKBWMBRPILTCRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2874 | RDKit |
| Molar Refractivity | 40.9418 | RDKit |
