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Molecule
Monooctyl Maleate
CAS: 2370-71-0 · C12H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2370-71-0
- Molecular Formula
- C12H20O4
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
2370-71-0
SMILES
CCCCCCCCOC(=O)/C=CC(=O)O
InChI Key
VTWGIDKXXZRLGH-HJWRWDBZSA-N
InChI
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9H,2-7,10H2,1H3,(H,13,14)/b9-8-
Names and Synonyms
- Monooctyl Maleate Common Name
- 2-Butenedioic acid (2Z)-, 1-octyl ester Synonym
- Maleic acid, monooctyl ester Synonym
- 2-Butenedioic acid (Z)-, monooctyl ester Synonym
- Maleic acid, octyl ester Synonym
- 2-Butenedioic acid (2Z)-, monooctyl ester Synonym
- Monooctyl maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.288 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9H,2-7,10H2,1H3,(H,13,14)/b9-8- | CAS Common Chemistry |
| InChI Key | InChIKey=VTWGIDKXXZRLGH-HJWRWDBZSA-N | CAS Common Chemistry |
| Melting Point | 32-32.5 °C | CAS Common Chemistry |
| Name | Monooctyl maleate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.5309 | RDKit |
| Molar Refractivity | 61.11080000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 228.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O4.
