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Molecule
Isopropyl Cinnamate
CAS: 7780-06-5 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7780-06-5
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
7780-06-5
SMILES
CC(C)OC(=O)C=Cc1ccccc1
InChI Key
RGACABDFLVLVCT-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
Names and Synonyms
- Isopropyl Cinnamate Common Name
- 2-Propenoic acid, 3-phenyl-, 1-methylethyl ester Synonym
- Cinnamic acid, isopropyl ester Synonym
- Isopropyl cinnamate Synonym
- iso-Propyl cinnamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24200000000002 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0320 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)C)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGACABDFLVLVCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | Isopropyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6514000000000006 | RDKit |
| 2.6514 | RDKit | |
| Molar Refractivity | 56.704000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.099379688 g/mol | RDKit |
| Boiling Point | 153-155 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 190.24 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
