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Molecule
Octyl Acrylate
CAS: 2499-59-4 · C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2499-59-4
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
2499-59-4
SMILES
C=CC(=O)OCCCCCCCC
InChI Key
ANISOHQJBAQUQP-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3
Names and Synonyms
- Octyl Acrylate Common Name
- 2-Propenoic acid, octyl ester Synonym
- Acrylic acid, octyl ester Synonym
- Octyl acrylate Synonym
- ENT 3827 Synonym
- n-Octyl acrylate Synonym
- 1-Octyl acrylate Synonym
- Octyl 2-propenoate Synonym
- NSC 5177 Synonym
- NOAA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.279 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8810 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCCCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANISOHQJBAQUQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.076100000000001 | RDKit |
| 3.0761 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 54.53200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 184.14632988 g/mol | RDKit |
| Boiling Point | 57 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 184.28 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
