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Methyl 12-Hydroxystearate
CAS: 141-23-1 | C19H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-23-1
Molecular Formula:
C19H38O3
Molecular Mass:
314.51 g/mol
Names and Synonyms:
Methyl 12-Hydroxystearate
Octadecanoic acid, 12-hydroxy-, methyl ester
Methyl 12-hydroxystearate
Kemester 1288
Methyl 12-hydroxyoctadecanoate
12-Hydroxyoctadecanoic acid methyl ester
Methyl DL-12-hydroxyoctadecanoate
NSC 2392
CW-FA Methyl Ester
Itohwax E 210
Paracin 1
Cenwax ME
Identifiers:
SMILES:
CCCCCCC(O)CCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
Key Properties
Melting Point
48 °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 | 314.51 g/mol | CAS Common Chemistry |
| 314.50999999999993 g/mol | RDKit | |
| 314.28209507599996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCCCCCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVWOWEQKPMPWMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Methyl 12-hydroxystearate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.3917000000000055 | RDKit |
| Molar Refractivity | 92.95180000000008 | RDKit |
