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Methyl Behenate
CAS: 929-77-1 | C23H46O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
929-77-1
Molecular Formula:
C23H46O2
Molecular Mass:
354.62 g/mol
Names and Synonyms:
Methyl Behenate
Docosanoic acid, methyl ester
Methyl behenate
Methyl docosanoate
Methyl n-docosanoate
Behenic acid methyl ester
Kemester 9022
Kemester 9027-90
NSC 158426
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C23H46O2/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/h3-22H2,1-2H3
Key Properties
Boiling Point
224-225 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
54 °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 | 354.62 g/mol | CAS Common Chemistry |
| 354.6190000000001 g/mol | RDKit | |
| 354.3497807119999 g/mol | RDKit | |
| Boiling Point | 224-225 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H46O2/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/h3-22H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSQLTHHMFHEFIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | Methyl behenate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.981300000000009 | RDKit |
| Molar Refractivity | 110.0300000000001 | RDKit |
