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Molecule
3-Hydroxy-1-Adamantyl Acrylate
CAS: 216581-76-9 · C13H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 216581-76-9
- Molecular Formula
- C13H18O3
- Molecular Mass
- 222.28 g/mol
Identifiers
CAS Registry Number
216581-76-9
SMILES
C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChI Key
DKDKCSYKDZNMMA-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13/h2,9-10,15H,1,3-8H2
Names and Synonyms
- 3-Hydroxy-1-Adamantyl Acrylate Synonym
- 2-Propenoic acid, 3-hydroxytricyclo[3.3.1.13,7]dec-1-yl ester Synonym
- 1-Acryloyloxy-3-adamantanol Synonym
- 1,3-Adamantanediol monoacrylate Synonym
- 1-Acryloyloxy-3-hydroxyadamantane Synonym
- 3-Hydroxy-1-adamantyl acrylate Synonym
- Adamantate HA Synonym
- HADA Synonym
- 3-Hydroxyadamantan-1-yl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.28 g/mol | CAS Common Chemistry |
| 222.28399999999993 g/mol | RDKit | |
| 222.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OC12CC3CC(CC(O)(C3)C1)C2)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O3/c1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13/h2,9-10,15H,1,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DKDKCSYKDZNMMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hydroxy-1-adamantyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.7993 | RDKit |
| Molar Refractivity | 58.65180000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 222.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 222.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O3.
