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Molecule
1,4-Dipropyl (2Z)-2-Butenedioate
CAS: 2432-63-5 · C10H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2432-63-5
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
2432-63-5
SMILES
CCCOC(=O)/C=CC(=O)OCCC
InChI Key
DSTWFRCNXMNXTR-WAYWQWQTSA-N
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-
Names and Synonyms
- 1,4-Dipropyl (2Z)-2-Butenedioate Synonym
- 2-Butenedioic acid (2Z)-, 1,4-dipropyl ester Synonym
- Maleic acid, dipropyl ester Synonym
- 2-Butenedioic acid (Z)-, dipropyl ester Synonym
- 2-Butenedioic acid (2Z)-, dipropyl ester Synonym
- 1,4-Dipropyl (2Z)-2-butenedioate Synonym
- Dipropyl maleate Synonym
- Di-n-propyl maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999992 g/mol | RDKit | |
| 200.234 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0271 g/cm3 @ 16.0 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.449 | RDKit |
| Molar Refractivity | 51.640000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 200.104858992 g/mol | RDKit |
| Boiling Point | 71 °C @ 0.25 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 = 200.23 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
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