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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
Names and Synonyms:
Eugenol
NSC 209525
NSC 8895
Dentogum
Phenol, 2-methoxy-4-(2-propen-1-yl)-
Phenol, 4-allyl-2-methoxy-
Phenol, 2-methoxy-4-(2-propenyl)-
2-Methoxy-4-(2-propen-1-yl)phenol
4-Allylguaiacol
4-Allyl-2-methoxyphenol
Caryophyllic acid
Eugenic acid
Eugenol
p-Allylguaiacol
p-Eugenol
2-Methoxy-4-allylphenol
4-Hydroxy-3-methoxyallylbenzene
2-Methoxy-1-hydroxy-4-allylbenzene
4-Allyl-1-hydroxy-2-methoxybenzene
1-Allyl-4-hydroxy-3-methoxybenzene
2-Hydroxy-5-allylanisole
3-(4-Hydroxy-3-methoxyphenyl)-1-propene
2-Methoxy-4-(2′-propenyl)phenol
3-(3-Methoxy-4-hydroxyphenyl)propene
2-Methoxy-4-(2-propenyl)phenol
Allylguaiacol
Bioxeda
2-Methoxy-4-[2-allyl]phenol
AQUI-S 20E
4-Allenylguaiacol
Identifiers:
SMILES:
C=CCc1ccc(O)c(OC)c1
InChI:
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
Key Properties
Boiling Point
253.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-9.2--9.1 °C
CAS Common Chemistry
Density
1.07 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 | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0664 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Eugenol | CAS Common Chemistry |
| Boiling Point | 253.2 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 48.55980000000003 | RDKit |
