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Molecule
Benzyl Cinnamate
CAS: 103-41-3 · C16H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-41-3
- Molecular Formula
- C16H14O2
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
103-41-3
SMILES
O=C(C=Cc1ccccc1)OCc1ccccc1
InChI Key
NGHOLYJTSCBCGC-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2
Names and Synonyms
- Benzyl Cinnamate Synonym
- Benzyl 3-phenylpropenoate Synonym
- 3-Phenyl-2-propenoic acid benzyl ester Synonym
- NSC 11780 Synonym
- NSC 44403 Synonym
- NCCF 1500 Synonym
- NCCF 300 Synonym
- NCCF 100 Synonym
- NCCF 4000 Synonym
- 2-Propenoic acid, 3-phenyl-, phenylmethyl ester Synonym
- Cinnamic acid, benzyl ester Synonym
- Benzyl cinnamate Synonym
- Benzyl γ-phenylacrylate Synonym
- Cinnamein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.286 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.109 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_cinnamate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGHOLYJTSCBCGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | Benzyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.443200000000002 | RDKit |
| 3.4432 | RDKit | |
| Molar Refractivity | 71.71400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 238.099379688 g/mol | RDKit |
| Boiling Point | 228-230 °C @ 22 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 = 238.29 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
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