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Molecule
2-Pentenedioic Acid, 3-[(Dimethoxyphosphinyl)Oxy]-, 1,5-Dimethyl Ester
CAS: 122-10-1 · C9H15O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-10-1
- Molecular Formula
- C9H15O8P
- Molecular Mass
- 282.18 g/mol
Identifiers
CAS Registry Number
122-10-1
SMILES
COC(=O)C=C(CC(=O)OC)OP(=O)(OC)OC
InChI Key
BZSSHIWHSJYWAD-UHFFFAOYSA-N
InChI
InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3
Names and Synonyms
- 2-Pentenedioic Acid, 3-[(Dimethoxyphosphinyl)Oxy]-, 1,5-Dimethyl Ester Systematic Name
- 2-Pentenedioic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1,5-dimethyl ester Synonym
- Glutaconic acid, 3-hydroxy-, dimethyl ester, dimethyl phosphate Synonym
- 2-Pentenedioic acid, 3-[(dimethoxyphosphinyl)oxy]-, dimethyl ester Synonym
- Phosphoric acid, dimethyl ester, ester with dimethyl 3-hydroxyglutaconate Synonym
- GC 3707 Synonym
- ENT 24,833 Synonym
- Bomyl Synonym
- Dimethyl-1,3-di(carbomethoxy)-1-propen-2-yl phosphate Synonym
- Dimethyl 3-hydroxyglutaconate dimethyl phosphate Synonym
- General Chemicals 3707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.18 g/mol | CAS Common Chemistry |
| 282.185 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C=C(OP(=O)(OC)OC)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZSSHIWHSJYWAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2-Pentenedioic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1,5-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.36000000000001 Ų | RDKit |
| 97.36 Ų | RDKit | |
| LogP | 1.0238999999999998 | RDKit |
| 1.0239 | RDKit | |
| Molar Refractivity | 59.44150000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 282.05045407000006 g/mol | RDKit |
| Boiling Point | 155-164 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 282.18 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
