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Hexyl Acrylate
CAS: 2499-95-8 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2499-95-8
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Hexyl Acrylate
2-Propenoic acid, hexyl ester
Acrylic acid, hexyl ester
Hexyl acrylate
n-Hexyl acrylate
Hexyl 2-propenoate
NSC 11786
Identifiers:
SMILES:
C=CC(=O)OCCCCCC
InChI:
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
Key Properties
Boiling Point
40 °C
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
0.89 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8882 g/cm3 @ Temp: 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 |
| Molar Refractivity | 45.29800000000002 | RDKit |
