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Molecule
Divinyl Adipate
CAS: 4074-90-2 · C10H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4074-90-2
- Molecular Formula
- C10H14O4
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
4074-90-2
SMILES
C=COC(=O)CCCCC(=O)OC=C
InChI Key
JZQAAQZDDMEFGZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-4H,1-2,5-8H2
Names and Synonyms
- Divinyl Adipate Common Name
- Hexanedioic acid, 1,6-diethenyl ester Synonym
- Adipic acid, divinyl ester Synonym
- Hexanedioic acid, diethenyl ester Synonym
- Divinyl adipate Synonym
- Divinyl hexanedioate Synonym
- Diethenyl adipate Synonym
- A 1188 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.218 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0383 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=C)CCCCC(=O)OC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-4H,1-2,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JZQAAQZDDMEFGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Divinyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.9202 | RDKit |
| Molar Refractivity | 51.04600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 198.089208928 g/mol | RDKit |
| Boiling Point | 133 °C @ 15 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 = 198.22 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
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