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Molecule
Methyl 12-Hydroxystearate
CAS: 141-23-1 · C19H38O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-23-1
- Molecular Formula
- C19H38O3
- Molecular Mass
- 314.51 g/mol
Identifiers
CAS Registry Number
141-23-1
SMILES
CCCCCCC(O)CCCCCCCCCCC(=O)OC
InChI Key
RVWOWEQKPMPWMQ-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 12-Hydroxystearate Common Name
- Octadecanoic acid, 12-hydroxy-, methyl ester Synonym
- Methyl 12-hydroxystearate Synonym
- Kemester 1288 Synonym
- Methyl 12-hydroxyoctadecanoate Synonym
- 12-Hydroxyoctadecanoic acid methyl ester Synonym
- Methyl DL-12-hydroxyoctadecanoate Synonym
- NSC 2392 Synonym
- CW-FA Methyl Ester Synonym
- Itohwax E 210 Synonym
- Paracin 1 Synonym
- Cenwax ME Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.51 g/mol | CAS Common Chemistry |
| 314.50999999999993 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 |
| 5.3917 | RDKit | |
| Molar Refractivity | 92.95180000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 314.28209507599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 314.51 g/mol. Edit any field — others recompute live.
