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Molecule
Hexyl Acrylate
CAS: 2499-95-8 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2499-95-8
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
2499-95-8
SMILES
C=CC(=O)OCCCCCC
InChI Key
LNMQRPPRQDGUDR-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
Names and Synonyms
- Hexyl Acrylate Common Name
- 2-Propenoic acid, hexyl ester Synonym
- Acrylic acid, hexyl ester Synonym
- Hexyl acrylate Synonym
- n-Hexyl acrylate Synonym
- Hexyl 2-propenoate Synonym
- NSC 11786 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8882 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 40 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNMQRPPRQDGUDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | Hexyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2959000000000005 | RDKit |
| 2.2959 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 45.29800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 156.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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MW = 156.23 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
