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1,4-Dipropyl (2Z)-2-Butenedioate
CAS: 2432-63-5 | C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2432-63-5
Molecular Formula:
C10H16O4
Molecular Mass:
200.23 g/mol
Names and Synonyms:
1,4-Dipropyl (2Z)-2-Butenedioate
2-Butenedioic acid (2Z)-, 1,4-dipropyl ester
Maleic acid, dipropyl ester
2-Butenedioic acid (Z)-, dipropyl ester
2-Butenedioic acid (2Z)-, dipropyl ester
1,4-Dipropyl (2Z)-2-butenedioate
Dipropyl maleate
Di-n-propyl maleate
Identifiers:
SMILES:
CCCOC(=O)/C=CC(=O)OCCC
InChI:
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
Key Properties
Boiling Point
71 °C @ Press: 0.25 Torr
CAS Common Chemistry
Density
1.03 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 | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999992 g/mol | RDKit | |
| 200.104858992 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0271 g/cm3 @ Temp: 16.0 °C | CAS Common Chemistry | |
| Boiling Point | 71 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C=CC(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=DSTWFRCNXMNXTR-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | 1,4-Dipropyl (2Z)-2-butenedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.449 | RDKit |
| Molar Refractivity | 51.640000000000036 | RDKit |
