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Cinnamyl Alcohol
CAS: 104-54-1 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-54-1
Molecular Formula:
C9H10O
Molecular Weight:
134.178 g/mol
Names and Synonyms:
Cinnamyl Alcohol
NSC 8775
NSC 623440
3-Hydroxy-1-phenylprop-1-ene
1-Phenylprop-1-en-3-ol
1-Phenyl-3-hydroxy-1-propene
3-Phenyl-2-propene-1-ol
3-Phenyl-2-propenol
3-Phenylallyl alcohol
Styryl alcohol
Styryl carbinol
Styrone
γ-Phenylallyl alcohol
Cinnamic alcohol
3-Phenyl-2-propen-1-ol
Cinnamyl alcohol
2-Propen-1-ol, 3-phenyl-
Identifiers:
SMILES:
OCC=Cc1ccccc1
InChI:
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.178 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6921 | RDKit |
| molecular_mass | 134.18 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 250.0 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCC=CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0397 g/cm3 @ Temp: 35 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OOCCDEMITAIZTP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33 °C None | Legacy Database |
| cas-name | Cinnamyl alcohol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.56180000000003 | RDKit |
