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Benzyl Cinnamate
CAS: 103-41-3 | C16H14O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
103-41-3
Molecular Formula:
C16H14O2
Molecular Mass:
238.29 g/mol
Names and Synonyms:
Benzyl Cinnamate
Benzyl 3-phenylpropenoate
3-Phenyl-2-propenoic acid benzyl ester
NSC 11780
NSC 44403
NCCF 1500
NCCF 300
NCCF 100
NCCF 4000
2-Propenoic acid, 3-phenyl-, phenylmethyl ester
Cinnamic acid, benzyl ester
Benzyl cinnamate
Benzyl γ-phenylacrylate
Cinnamein
Identifiers:
SMILES:
O=C(C=Cc1ccccc1)OCc1ccccc1
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
Key Properties
Boiling Point
228-230 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
39 °C
CAS Common Chemistry
Density
1.11 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 | 238.29 g/mol | CAS Common Chemistry |
| 238.286 g/mol | RDKit | |
| 238.099379688 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.109 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_cinnamate | CAS Common Chemistry |
| Boiling Point | 228-230 °C @ Press: 22 Torr | 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 |
| Molar Refractivity | 71.71400000000004 | RDKit |
