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Molecule
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
Identifiers
CAS Registry Number
627-91-8
SMILES
COC(=O)CCCCC(=O)O
InChI Key
UOBSVARXACCLLH-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
Names and Synonyms
- Monomethyl Adipate Synonym
- Hexanedioic acid, 1-methyl ester Synonym
- 6-Methoxy-6-oxohexanoic acid Synonym
- Adipic acid, monomethyl ester Synonym
- Hexanedioic acid, monomethyl ester Synonym
- Adipic acid, methyl ester Synonym
- Monomethyl adipate Synonym
- Methyl adipate Synonym
- Methyl hydrogen adipate Synonym
- Methyl hemiadipate Synonym
- Methyl 5-carboxypentanoate Synonym
- Monomethyl 1,6-hexanedioate Synonym
- 5-Carbomethoxypentanoic acid Synonym
- NSC 55113 Synonym
- NSC 9389 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1270 g/cm3 @ 20 °C | 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 |
| 63.6 Ų | RDKit | |
| LogP | 0.8043999999999998 | RDKit |
| 0.8044 | RDKit | |
| Molar Refractivity | 38.1198 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
| Boiling Point | 70-75 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.17 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
