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Molecule
Hexadecyl Acrylate
CAS: 13402-02-3 · C19H36O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13402-02-3
- Molecular Formula
- C19H36O2
- Molecular Mass
- 296.49 g/mol
Identifiers
CAS Registry Number
13402-02-3
SMILES
C=CC(=O)OCCCCCCCCCCCCCCCC
InChI Key
PZDUWXKXFAIFOR-UHFFFAOYSA-N
InChI
InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h4H,2-3,5-18H2,1H3
Names and Synonyms
- Hexadecyl Acrylate Synonym
- 2-Propenoic acid, hexadecyl ester Synonym
- Cetyl acrylate Synonym
- n-Hexadecyl acrylate Synonym
- NSC 72788 Synonym
- Photomer 4816 Synonym
- Hexadecanyl acrylate Synonym
- CD 585 Synonym
- Blemmer CA Synonym
- Acrylic acid, hexadecyl ester Synonym
- 1-Hexadecanol, acrylate Synonym
- Palmityl acrylate Synonym
- Hexadecyl acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.49 g/mol | CAS Common Chemistry |
| 296.495 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8628 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h4H,2-3,5-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZDUWXKXFAIFOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | Hexadecyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.1969000000000065 | RDKit |
| 6.1969 | RDKit | |
| 6.42 | chempirical lib | |
| Molar Refractivity | 91.46800000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8421 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 296.271530392 g/mol | RDKit |
| Boiling Point | 148 °C @ 0.04 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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140
120
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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 = 296.49 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H36O2.
