Back to Search
Molecule
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
Identifiers
CAS Registry Number
123-68-2
SMILES
C=CCOC(=O)CCCCC
InChI Key
RCSBILYQLVXLJG-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
Names and Synonyms
- Allyl Hexanoate Common Name
- Hexanoic acid, 2-propen-1-yl ester Synonym
- Hexanoic acid, allyl ester Synonym
- Hexanoic acid, 2-propenyl ester Synonym
- Allyl alcohol, hexanoate Synonym
- Allyl caproate Synonym
- Allyl hexanoate Synonym
- Allyl capronate Synonym
- 2-Propenyl hexanoate Synonym
- NSC 20962 Synonym
- Caproic acid allyl ester 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 |
| 0.8869 g/cm3 @ 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 |
| 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
Convert
Quick conversion
MW = 156.23 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
