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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 Mass:
146.14 g/mol
Names and Synonyms:
Monomethyl Glutarate
Pentanedioic acid, 1-methyl ester
Glutaric acid, monomethyl ester
Pentanedioic acid, monomethyl ester
Glutaric acid, methyl ester
Monomethyl glutarate
Methyl glutarate
Methyl hydrogen glutarate
Glutaric acid methyl half ester
4-(Methoxycarbonyl)butyric acid
4-Methoxycarbonylbutanoic acid
4-Carboxybutanoic acid methyl ester
NSC 93807
5-Methoxy-5-oxopentanoic acid
Monomethyl pentanedioate
1,5-Pentanedioic acid monomethyl 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)
Key Properties
Boiling Point
150-151 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.16 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 | 146.14 g/mol | CAS Common Chemistry |
| 146.14200000000002 g/mol | RDKit | |
| 146.0579088 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.164 g/cm3 @ Temp: 13 °C | CAS Common Chemistry | |
| Boiling Point | 150-151 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IBMRTYCHDPMBFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Monomethyl glutarate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 0.41429999999999995 | RDKit |
| Molar Refractivity | 33.502799999999986 | RDKit |
