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Molecule
12-Hydroxystearic Acid
CAS: 36377-33-0 · C18H36O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36377-33-0
- Molecular Formula
- C18H36O3
- Molecular Mass
- 300.48 g/mol
Identifiers
CAS Registry Number
36377-33-0
SMILES
CCCCCCC(O)CCCCCCCCCCC(=O)O
InChI Key
ULQISTXYYBZJSJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
Names and Synonyms
- 12-Hydroxystearic Acid Systematic Name
- Octadecanoic acid, 12-hydroxy- Synonym
- Stearic acid, λ-hydroxy- Synonym
- 12-Hydroxyoctadecanoic acid Synonym
- Hydrofol Acid 200 Synonym
- 12-Hydroxystearic acid Synonym
- Harwax A Synonym
- Cerit Fac 3 Synonym
- Barolub FTO Synonym
- Ceroxin GL Synonym
- Loxiol G 21 Synonym
- KOW Synonym
- G 21 Synonym
- 12-HSA Synonym
- DL-12-Hydroxystearic acid Synonym
- DL-12-Hydroxyoctadecanoic acid Synonym
- Solsperse 2000 Synonym
- Hoctol A Synonym
- HSIM 160 Synonym
- Hydroxystearin R Synonym
- NSC 2385 Synonym
- ADK Stab LS 12 Synonym
- Pelemol HSA Synonym
- H 0308 Synonym
- Solid X Synonym
- 12HAS-I Synonym
- HSA Synonym
- 12-Hydroacid Synonym
- 12-Hydroacid HP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.48 g/mol | CAS Common Chemistry |
| 300.4829999999999 g/mol | RDKit | |
| 300.483 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ULQISTXYYBZJSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 12-Hydroxystearic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 5.303300000000005 | RDKit |
| 5.3033 | RDKit | |
| Molar Refractivity | 88.57160000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 300.26644501199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 300.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H36O3.
