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Monomethyl Sebacate
CAS: 818-88-2 | C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
818-88-2
Molecular Formula:
C11H20O4
Molecular Mass:
216.28 g/mol
Names and Synonyms:
Monomethyl Sebacate
Decanedioic acid, 1-methyl ester
Sebacic acid, monomethyl ester
Decanedioic acid, monomethyl ester
Sebacic acid, methyl ester
Decanedioic acid methyl hydrogen ester
Monomethyl sebacate
9-(Carbomethoxy)nonanoic acid
Monomethyl decanedioate
Methyl hydrogen sebacate
Methyl 9-carboxynonanoate
9-(Methoxycarbonyl)nonanoic acid
10-Methoxy-10-oxodecanoic acid
Identifiers:
SMILES:
COC(=O)CCCCCCCCC(=O)O
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)
Key Properties
Boiling Point
150 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
35-40 °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 | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.3648 | RDKit |
| Molar Refractivity | 56.58780000000004 | RDKit |
