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Molecule
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
Identifiers
CAS Registry Number
104-65-4
SMILES
O=COCC=Cc1ccccc1
InChI Key
LBHJXKYRYCUGPD-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2
Names and Synonyms
- Cinnamyl Formate Common Name
- 2-Propen-1-ol, 3-phenyl-, 1-formate Synonym
- Cinnamyl alcohol, formate Synonym
- 2-Propen-1-ol, 3-phenyl-, formate Synonym
- Cinnamyl formate Synonym
- Cinnamyl methanoate Synonym
- γ-Phenylallyl formate Synonym
- 3-Phenyl-2-propen-1-yl formate Synonym
- NSC 21737 Synonym
- 3-Phenyl-2-propen-1-ol formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 162.06807956 g/mol | RDKit |
| Boiling Point | 138 °C @ 23 Torr | CAS Common Chemistry |
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
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MW = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
