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Monooctyl Maleate
CAS: 2370-71-0 | C12H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2370-71-0
Molecular Formula:
C12H20O4
Molecular Mass:
228.29 g/mol
Names and Synonyms:
Monooctyl Maleate
2-Butenedioic acid (2Z)-, 1-octyl ester
Maleic acid, monooctyl ester
2-Butenedioic acid (Z)-, monooctyl ester
Maleic acid, octyl ester
2-Butenedioic acid (2Z)-, monooctyl ester
Monooctyl maleate
Identifiers:
SMILES:
CCCCCCCCOC(=O)/C=CC(=O)O
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-
Key Properties
Melting Point
32-32.5 °C
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 | 228.29 g/mol | CAS Common Chemistry |
| 228.288 g/mol | RDKit | |
| 228.13615912 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 |
| LogP | 2.5309 | RDKit |
| Molar Refractivity | 61.11080000000003 | RDKit |
