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Molecule
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
Identifiers
CAS Registry Number
1501-27-5
SMILES
COC(=O)CCCC(=O)O
InChI Key
IBMRTYCHDPMBFN-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
Names and Synonyms
- Monomethyl Glutarate Common Name
- Pentanedioic acid, 1-methyl ester Synonym
- Glutaric acid, monomethyl ester Synonym
- Pentanedioic acid, monomethyl ester Synonym
- Glutaric acid, methyl ester Synonym
- Monomethyl glutarate Synonym
- Methyl glutarate Synonym
- Methyl hydrogen glutarate Synonym
- Glutaric acid methyl half ester Synonym
- 4-(Methoxycarbonyl)butyric acid Synonym
- 4-Methoxycarbonylbutanoic acid Synonym
- 4-Carboxybutanoic acid methyl ester Synonym
- NSC 93807 Synonym
- 5-Methoxy-5-oxopentanoic acid Synonym
- Monomethyl pentanedioate Synonym
- 1,5-Pentanedioic acid monomethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14200000000002 g/mol | RDKit | |
| 146.142 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.164 g/cm3 @ 13 °C | 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 |
| 63.6 Ų | RDKit | |
| LogP | 0.41429999999999995 | RDKit |
| 0.4143 | RDKit | |
| Molar Refractivity | 33.502799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 146.0579088 g/mol | RDKit |
| Boiling Point | 150-151 °C @ 10 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 = 146.14 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
