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Dibutyl Itaconate
CAS: 2155-60-4 | C13H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2155-60-4
Molecular Formula:
C13H22O4
Molecular Mass:
242.31 g/mol
Names and Synonyms:
Dibutyl Itaconate
Butanedioic acid, 2-methylene-, 1,4-dibutyl ester
Succinic acid, methylene-, dibutyl ester
Butanedioic acid, methylene-, dibutyl ester
Itaconic acid, dibutyl ester
Dibutyl itaconate
Di(n-butyl) itaconate
NSC 5251
NSC 8487
Identifiers:
SMILES:
C=C(CC(=O)OCCCC)C(=O)OCCCC
InChI:
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3
Key Properties
Boiling Point
135-136 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.99 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 | 242.31 g/mol | CAS Common Chemistry |
| 242.31499999999994 g/mol | RDKit | |
| 242.151809184 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9865 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 135-136 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C(=C)CC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGVXYCDTRMDYOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibutyl itaconate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.619300000000001 | RDKit |
| Molar Refractivity | 65.49100000000004 | RDKit |
