Back to Search
Molecule
Isoeugenol
CAS: 97-54-1 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97-54-1
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
97-54-1
SMILES
CC=Cc1ccc(O)c(OC)c1
InChI Key
BJIOGJUNALELMI-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
Names and Synonyms
- Isoeugenol Common Name
- Phenol, 2-methoxy-4-(1-propen-1-yl)- Synonym
- Phenol, 2-methoxy-4-propenyl- Synonym
- Phenol, 2-methoxy-4-(1-propenyl)- Synonym
- 2-Methoxy-4-(1-propen-1-yl)phenol Synonym
- 4-Hydroxy-3-methoxy-1-propenylbenzene Synonym
- Isoeugenol Synonym
- 2-Methoxy-4-propenylphenol Synonym
- 3-Methoxy-4-hydroxy-1-propenylbenzene Synonym
- 4-Propenylguaiacol Synonym
- 2-Methoxy-4-(1-propenyl)phenol Synonym
- iso-Eugenol Synonym
- 1-(3-Methoxy-4-hydroxyphenyl)-1-propene Synonym
- NSC 6769 Synonym
- 4-Hydroxy-3-methoxy-β-methylstyrene Synonym
- 4-(1-Propenyl) Guaiacol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0869 g/cm3 @ 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 |
| 2.4339 | RDKit | |
| Molar Refractivity | 49.366800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 164.20 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
