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Molecule
Eugenol
CAS: 97-53-0 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-53-0
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
97-53-0
SMILES
C=CCc1ccc(O)c(OC)c1
InChI Key
RRAFCDWBNXTKKO-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
Names and Synonyms
- Eugenol Common Name
- NSC 209525 Synonym
- NSC 8895 Synonym
- Dentogum Synonym
- Phenol, 2-methoxy-4-(2-propen-1-yl)- Synonym
- Phenol, 4-allyl-2-methoxy- Synonym
- Phenol, 2-methoxy-4-(2-propenyl)- Synonym
- 2-Methoxy-4-(2-propen-1-yl)phenol Synonym
- 4-Allylguaiacol Synonym
- 4-Allyl-2-methoxyphenol Synonym
- Caryophyllic acid Synonym
- Eugenic acid Synonym
- Eugenol Synonym
- p-Allylguaiacol Synonym
- p-Eugenol Synonym
- 2-Methoxy-4-allylphenol Synonym
- 4-Hydroxy-3-methoxyallylbenzene Synonym
- 2-Methoxy-1-hydroxy-4-allylbenzene Synonym
- 4-Allyl-1-hydroxy-2-methoxybenzene Synonym
- 1-Allyl-4-hydroxy-3-methoxybenzene Synonym
- 2-Hydroxy-5-allylanisole Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)-1-propene Synonym
- 2-Methoxy-4-(2′-propenyl)phenol Synonym
- 3-(3-Methoxy-4-hydroxyphenyl)propene Synonym
- 2-Methoxy-4-(2-propenyl)phenol Synonym
- Allylguaiacol Synonym
- Bioxeda Synonym
- 2-Methoxy-4-[2-allyl]phenol Synonym
- AQUI-S 20E Synonym
- 4-Allenylguaiacol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999995 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0664 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Eugenol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9.2--9.1 °C | CAS Common Chemistry |
| Name | 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 | 2.1292999999999997 | RDKit |
| 2.1293 | RDKit | |
| Molar Refractivity | 48.55980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 253.2 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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
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MW = 164.20 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
