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(±)-3-Methyladipic Acid
CAS: 3058-01-3 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3058-01-3
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
(±)-3-Methyladipic Acid
Hexanedioic acid, 3-methyl-
Adipic acid, β-methyl-
3-Methylhexanedioic acid
β-Methyladipic acid
3-Methyladipic acid
(±)-3-Methyladipic acid
NSC 22069
3-Methyl-1,6-Hexanedioic acid
Identifiers:
SMILES:
CC(CCC(=O)O)CC(=O)O
InChI:
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
Key Properties
Boiling Point
220-222 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
101 °C
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 | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Boiling Point | 220-222 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SYEOWUNSTUDKGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | (±)-3-Methyladipic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.962 | RDKit |
| Molar Refractivity | 38.28659999999999 | RDKit |
