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Monobutyl Maleate
CAS: 925-21-3 | C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
925-21-3
Molecular Formula:
C8H12O4
Molecular Mass:
172.18 g/mol
Names and Synonyms:
Monobutyl Maleate
2-Butenedioic acid (2Z)-, 1-butyl ester
Maleic acid, butyl ester
2-Butenedioic acid (2Z)-, monobutyl ester
Monobutyl maleate
Hydrogen butyl maleate
Butyl hydrogen maleate
Maleic acid monombutyl ester
Maleic acid, monobutyl ester
2-Butenedioic acid (Z)-, monobutyl ester
Identifiers:
SMILES:
CCCCOC(=O)/C=CC(=O)O
InChI:
InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-
Key Properties
Density
1.11 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 | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| 172.073558864 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.11 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=CC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4- | CAS Common Chemistry |
| InChI Key | InChIKey=UTOVMEACOLCUCK-PLNGDYQASA-N | CAS Common Chemistry |
| Name | Monobutyl maleate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.9704999999999999 | RDKit |
| Molar Refractivity | 42.64280000000001 | RDKit |
