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Molecule
Monomethyl Sebacate
CAS: 818-88-2 · C11H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 818-88-2
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
818-88-2
SMILES
COC(=O)CCCCCCCCC(=O)O
InChI Key
OSYQOBUUFRGFNG-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
Names and Synonyms
- Monomethyl Sebacate Synonym
- Decanedioic acid, 1-methyl ester Synonym
- Sebacic acid, monomethyl ester Synonym
- Decanedioic acid, monomethyl ester Synonym
- Sebacic acid, methyl ester Synonym
- Decanedioic acid methyl hydrogen ester Synonym
- Monomethyl sebacate Synonym
- 9-(Carbomethoxy)nonanoic acid Synonym
- Monomethyl decanedioate Synonym
- Methyl hydrogen sebacate Synonym
- Methyl 9-carboxynonanoate Synonym
- 9-(Methoxycarbonyl)nonanoic acid Synonym
- 10-Methoxy-10-oxodecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OSYQOBUUFRGFNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-40 °C | CAS Common Chemistry |
| Name | Monomethyl sebacate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.3648 | RDKit |
| Molar Refractivity | 56.58780000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
| Boiling Point | 150 °C @ 0.8 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 = 216.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
