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Allyl Hexanoate
CAS: 123-68-2 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-68-2
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Allyl Hexanoate
Hexanoic acid, 2-propen-1-yl ester
Hexanoic acid, allyl ester
Hexanoic acid, 2-propenyl ester
Allyl alcohol, hexanoate
Allyl caproate
Allyl hexanoate
Allyl capronate
2-Propenyl hexanoate
NSC 20962
Caproic acid allyl ester
Identifiers:
SMILES:
C=CCOC(=O)CCCCC
InChI:
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
Key Properties
Boiling Point
186-188 °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 |
| 0.8869 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_hexanoate | CAS Common Chemistry |
| Boiling Point | 186-188 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCSBILYQLVXLJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl caproate | CAS Common Chemistry |
| Allyl hexanoate | 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 |
