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Allyl Heptanoate
CAS: 142-19-8 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-19-8
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Allyl Heptanoate
Heptanoic acid, 2-propen-1-yl ester
Heptanoic acid, allyl ester
Heptanoic acid, 2-propenyl ester
Allyl enanthate
Allyl heptanoate
Allyl heptoate
Allyl heptylate
2-Propenyl heptanoate
NSC 20969
Identifiers:
SMILES:
C=CCOC(=O)CCCCCC
InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
Key Properties
Boiling Point
209-210 °C @ Press: 760 Torr
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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Boiling Point | 209-210 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJWKGDGUQTWDRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl heptanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.686000000000001 | RDKit |
| Molar Refractivity | 49.915000000000035 | RDKit |
