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Molecule
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
Identifiers
CAS Registry Number
1120-34-9
SMILES
CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC
InChI Key
ZYNDJIBBPLNPOW-KHPPLWFESA-N
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-
Names and Synonyms
- Methyl Erucate Synonym
- 13-Docosenoic acid, methyl ester, (13Z)- Synonym
- 13-Docosenoic acid, methyl ester, (Z)- Synonym
- Brassidic acid, methyl ester Synonym
- Methyl erucate Synonym
- Erucic acid methyl ester Synonym
- Methyl 13(Z)-docosenoate Synonym
- Methyl cis-13-docosenoate Synonym
- Agnique ME 22U Synonym
- (Z)-Erucic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.60 g/mol | CAS Common Chemistry |
| 352.6030000000001 g/mol | RDKit | |
| 352.603 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8702 g/cm3 @ 20 °C | 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 |
| 7.7573 | RDKit | |
| 7.98 | chempirical lib | |
| Molar Refractivity | 109.93600000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8696 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 352.3341306479999 g/mol | RDKit |
| Boiling Point | 221-222 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 352.60 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
