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Isoeugenol
CAS: 97-54-1 | C10H12O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97-54-1
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Isoeugenol
Phenol, 2-methoxy-4-(1-propen-1-yl)-
Phenol, 2-methoxy-4-propenyl-
Phenol, 2-methoxy-4-(1-propenyl)-
2-Methoxy-4-(1-propen-1-yl)phenol
4-Hydroxy-3-methoxy-1-propenylbenzene
Isoeugenol
2-Methoxy-4-propenylphenol
3-Methoxy-4-hydroxy-1-propenylbenzene
4-Propenylguaiacol
2-Methoxy-4-(1-propenyl)phenol
iso-Eugenol
1-(3-Methoxy-4-hydroxyphenyl)-1-propene
NSC 6769
4-Hydroxy-3-methoxy-β-methylstyrene
4-(1-Propenyl) Guaiacol
Identifiers:
SMILES:
CC=Cc1ccc(O)c(OC)c1
InChI:
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
Key Properties
Boiling Point
266 °C
CAS Common Chemistry
Melting Point
-10 °C
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 |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0869 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoeugenol | CAS Common Chemistry |
| Boiling Point | 266 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=CC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJIOGJUNALELMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | Isoeugenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.4339000000000004 | RDKit |
| Molar Refractivity | 49.366800000000026 | RDKit |
