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Molecule
Isobutyl Cinnamate
CAS: 122-67-8 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-67-8
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
122-67-8
SMILES
CC(C)COC(=O)C=Cc1ccccc1
InChI Key
IQZUZPKOFSOVET-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
Names and Synonyms
- Isobutyl Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester Synonym
- Cinnamic acid, isobutyl ester Synonym
- Labdanol Synonym
- Isobutyl cinnamate Synonym
- NSC 404181 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.269 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0170 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(C)C)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQZUZPKOFSOVET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.899000000000002 | RDKit |
| 2.899 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 61.27300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
| Boiling Point | 154 °C @ 12 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 = 204.27 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
