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Monomethyl Azelate
CAS: 2104-19-0 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2104-19-0
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
Monomethyl Azelate
Nonanedioic acid, 1-methyl ester
Azelaic acid, monomethyl ester
Nonanedioic acid, monomethyl ester
Azelaic acid, methyl ester
Monomethyl azelate
8-Carbomethoxyoctanoic acid
Methyl hydrogen azelate
Monomethyl nonanedioate
Methyl 8-carboxyoctanoate
Monomethyl azelaate
9-Methoxy-9-oxononanoic acid
NSC 60226
Identifiers:
SMILES:
COC(=O)CCCCCCCC(=O)O
InChI:
InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)
Key Properties
Boiling Point
190-195 °C
CAS Common Chemistry
Melting Point
21-24 °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 | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Boiling Point | 190-195 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VVWPSAPZUZXYCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21-24 °C | CAS Common Chemistry |
| Name | Monomethyl azelate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.9747 | RDKit |
| Molar Refractivity | 51.97080000000003 | RDKit |
