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Cinnamyl Formate
CAS: 104-65-4 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-65-4
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Cinnamyl Formate
2-Propen-1-ol, 3-phenyl-, 1-formate
Cinnamyl alcohol, formate
2-Propen-1-ol, 3-phenyl-, formate
Cinnamyl formate
Cinnamyl methanoate
γ-Phenylallyl formate
3-Phenyl-2-propen-1-yl formate
NSC 21737
3-Phenyl-2-propen-1-ol formate
Identifiers:
SMILES:
O=COCC=Cc1ccccc1
InChI:
InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2
Key Properties
Boiling Point
138 °C @ Press: 23 Torr
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 | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 138 °C @ Press: 23 Torr | CAS Common Chemistry |
| Canonical SMILES | O=COCC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LBHJXKYRYCUGPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cinnamyl formate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8728 | RDKit |
| Molar Refractivity | 47.492000000000026 | RDKit |
