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Monomethyl Glutarate
CAS: 1501-27-5 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1501-27-5
Molecular Formula:
C6H10O4
Molecular Weight:
146.14200000000002 g/mol
Names and Synonyms:
Monomethyl Glutarate
1,5-Pentanedioic acid monomethyl ester
Monomethyl pentanedioate
5-Methoxy-5-oxopentanoic acid
NSC 93807
4-Carboxybutanoic acid methyl ester
4-Methoxycarbonylbutanoic acid
4-(Methoxycarbonyl)butyric acid
Glutaric acid methyl half ester
Methyl hydrogen glutarate
Methyl glutarate
Monomethyl glutarate
Glutaric acid, methyl ester
Pentanedioic acid, monomethyl ester
Glutaric acid, monomethyl ester
Pentanedioic acid, 1-methyl ester
Identifiers:
SMILES:
COC(=O)CCCC(=O)O
InChI:
InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.41429999999999995 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-boiling-point | 150-151 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCC(=O)OC None | Legacy Database |
| cas-density | 1.164 g/cm3 @ Temp: 13 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=IBMRTYCHDPMBFN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Monomethyl glutarate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.502799999999986 | RDKit |
