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Isoeugenol, Acetate
CAS: 93-29-8 | C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-29-8
Molecular Formula:
C12H14O3
Molecular Mass:
206.24 g/mol
Names and Synonyms:
Isoeugenol, Acetate
Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate
Phenol, 2-methoxy-4-propenyl-, acetate
Isoeugenol, acetate
Phenol, 2-methoxy-4-(1-propenyl)-, acetate
4-Acetoxy-3-methoxy-1-propenylbenzene
Acetylisoeugenol
Isoeugenyl acetate
2-Methoxy-4-propenylphenyl acetate
O-Acetylisoeugenol
NSC 46121
Identifiers:
SMILES:
CC=Cc1ccc(OC(C)=O)c(OC)c1
InChI:
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3
Key Properties
Melting Point
790 °C
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 | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999996 g/mol | RDKit | |
| 206.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=CC)C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUSBVFZKQJGVEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 790 °C | CAS Common Chemistry |
| Name | Isoeugenol, acetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.653600000000001 | RDKit |
| Molar Refractivity | 59.01100000000004 | RDKit |
