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Molecule
2-Methyl-2-Adamantyl Acrylate
CAS: 249562-06-9 · C14H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 249562-06-9
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
249562-06-9
SMILES
C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChI Key
YRPLSAWATHBYFB-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9/h3,9-12H,1,4-8H2,2H3
Names and Synonyms
- 2-Methyl-2-Adamantyl Acrylate Systematic Name
- 2-Propenoic acid, 2-methyltricyclo[3.3.1.13,7]dec-2-yl ester Synonym
- 2-Methyladamantan-2-yl acrylate Synonym
- 2-Methyl-2-adamantyl acrylate Synonym
- Adamantate MA Synonym
- MADA Synonym
- 2-Methyladamantan-2-yl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999995 g/mol | RDKit | |
| 220.312 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C)C2CC3CC(C2)CC1C3)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9/h3,9-12H,1,4-8H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRPLSAWATHBYFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-2-adamantyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9304000000000014 | RDKit |
| 2.9304 | RDKit | |
| Molar Refractivity | 61.73900000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 220.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
External Resources
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MW = 220.31 g/mol. Edit any field — others recompute live.
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