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Molecule
Isobutyl Acrylate
CAS: 106-63-8 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-63-8
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
106-63-8
SMILES
C=CC(=O)OCC(C)C
InChI Key
CFVWNXQPGQOHRJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
Names and Synonyms
- Isobutyl Acrylate Synonym
- 2-Propenoic acid, 2-methylpropyl ester Synonym
- Acrylic acid, isobutyl ester Synonym
- Isobutyl acrylate Synonym
- Isobutyl 2-propenoate Synonym
- NSC 20949 Synonym
- Light Acrylate AIB Synonym
- IBA Synonym
- 2-Methylpropyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17099999999996 g/mol | RDKit | |
| 128.171 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8498 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFVWNXQPGQOHRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61 °C | CAS Common Chemistry |
| Name | Isobutyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3716 | RDKit |
| Molar Refractivity | 35.99399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 128.17 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
