Back to Search
Molecule
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
Identifiers
CAS Registry Number
2104-19-0
SMILES
COC(=O)CCCCCCCC(=O)O
InChI Key
VVWPSAPZUZXYCM-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)
Names and Synonyms
- Monomethyl Azelate Synonym
- Nonanedioic acid, 1-methyl ester Synonym
- Azelaic acid, monomethyl ester Synonym
- Nonanedioic acid, monomethyl ester Synonym
- Azelaic acid, methyl ester Synonym
- Monomethyl azelate Synonym
- 8-Carbomethoxyoctanoic acid Synonym
- Methyl hydrogen azelate Synonym
- Monomethyl nonanedioate Synonym
- Methyl 8-carboxyoctanoate Synonym
- Monomethyl azelaate Synonym
- 9-Methoxy-9-oxononanoic acid Synonym
- NSC 60226 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.9747 | RDKit |
| Molar Refractivity | 51.97080000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 g/mol | RDKit |
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
Convert
Quick conversion
MW = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
