Back to Search
Methyl Erucate
CAS: 1120-34-9 | C23H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-34-9
Molecular Formula:
C23H44O2
Molecular Mass:
352.60 g/mol
Names and Synonyms:
Methyl Erucate
13-Docosenoic acid, methyl ester, (13Z)-
13-Docosenoic acid, methyl ester, (Z)-
Brassidic acid, methyl ester
Methyl erucate
Erucic acid methyl ester
Methyl 13(Z)-docosenoate
Methyl cis-13-docosenoate
Agnique ME 22U
(Z)-Erucic acid methyl ester
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
Key Properties
Boiling Point
221-222 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
-1.16-1.20 °C
CAS Common Chemistry
Density
0.87 g/cm³
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 | 352.60 g/mol | CAS Common Chemistry |
| 352.6030000000001 g/mol | RDKit | |
| 352.3341306479999 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8702 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 221-222 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10- | CAS Common Chemistry |
| InChI Key | InChIKey=ZYNDJIBBPLNPOW-KHPPLWFESA-N | CAS Common Chemistry |
| Melting Point | -1.16-1.20 °C | CAS Common Chemistry |
| Name | Methyl erucate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.757300000000009 | RDKit |
| Molar Refractivity | 109.93600000000009 | RDKit |
