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Monomethyl Adipate
CAS: 627-91-8 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-91-8
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Monomethyl Adipate
Hexanedioic acid, 1-methyl ester
6-Methoxy-6-oxohexanoic acid
Adipic acid, monomethyl ester
Hexanedioic acid, monomethyl ester
Adipic acid, methyl ester
Monomethyl adipate
Methyl adipate
Methyl hydrogen adipate
Methyl hemiadipate
Methyl 5-carboxypentanoate
Monomethyl 1,6-hexanedioate
5-Carbomethoxypentanoic acid
NSC 55113
NSC 9389
Identifiers:
SMILES:
COC(=O)CCCCC(=O)O
InChI:
InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
Key Properties
Boiling Point
70-75 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
9 °C
CAS Common Chemistry
Density
1.13 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 | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1270 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 70-75 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UOBSVARXACCLLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Monomethyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 0.8043999999999998 | RDKit |
| Molar Refractivity | 38.1198 | RDKit |
