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O-Eugenol
CAS: 579-60-2 | C10H12O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
579-60-2
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
O-Eugenol
Phenol, 2-methoxy-6-(2-propen-1-yl)-
Phenol, 2-allyl-6-methoxy-
Phenol, 2-methoxy-6-(2-propenyl)-
Guaiacol, 6-allyl-
2-Methoxy-6-(2-propen-1-yl)phenol
o-Eugenol
6-Allyl-2-methoxyphenol
o-Allylguaiacol
2-Allyl-6-methoxyphenol
2-Hydroxy-3-methoxy-1-allylbenzene
NSC 406351
2-Methoxy-6-prop-2-enylphenol
Identifiers:
SMILES:
C=CCc1cccc(OC)c1O
InChI:
InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3
Key Properties
Boiling Point
250.5 °C
CAS Common Chemistry
Melting Point
81 °C @ Solvent: Ligroine
CAS Common Chemistry
Density
1.09 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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999995 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0904 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 250.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(OC)=CC=CC1CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LREHGXOCZVBABG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | o-Eugenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.1293 | RDKit |
| Molar Refractivity | 48.55980000000003 | RDKit |
