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Molecule
Isoeugenol, Acetate
CAS: 93-29-8 · C12H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-29-8
- Molecular Formula
- C12H14O3
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
93-29-8
SMILES
CC=Cc1ccc(OC(C)=O)c(OC)c1
InChI Key
IUSBVFZKQJGVEP-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3
Names and Synonyms
- Isoeugenol, Acetate Synonym
- Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate Synonym
- Phenol, 2-methoxy-4-propenyl-, acetate Synonym
- Isoeugenol, acetate Synonym
- Phenol, 2-methoxy-4-(1-propenyl)-, acetate Synonym
- 4-Acetoxy-3-methoxy-1-propenylbenzene Synonym
- Acetylisoeugenol Synonym
- Isoeugenyl acetate Synonym
- 2-Methoxy-4-propenylphenyl acetate Synonym
- O-Acetylisoeugenol Synonym
- NSC 46121 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999996 g/mol | RDKit | |
| 206.241 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 |
| 2.6536 | RDKit | |
| Molar Refractivity | 59.01100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 206.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
