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Molecule
Cinnamyl Butyrate
CAS: 103-61-7 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-61-7
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
103-61-7
SMILES
CCCC(=O)OCC=Cc1ccccc1
InChI Key
YZYPQKZWNXANRB-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3
Names and Synonyms
- Cinnamyl Butyrate Synonym
- Butanoic acid, 3-phenyl-2-propen-1-yl ester Synonym
- Butyric acid, cinnamyl ester Synonym
- Butanoic acid, 3-phenyl-2-propenyl ester Synonym
- Cinnamyl alcohol, butyrate Synonym
- Cinnamyl butyrate Synonym
- 3-Phenyl-2-propen-1-yl butyrate Synonym
- Cinnamyl n-butyrate Synonym
- Cinnamyl butanoate Synonym
- NSC 30528 Synonym
- 3-Phenylprop-2-enyl butanoate 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 | |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZYPQKZWNXANRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cinnamyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0431000000000017 | RDKit |
| 3.0431 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 61.34300000000004 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 | 149-150 °C @ 10-12 Torr | CAS Common Chemistry |
| Density | 1.010-1.017 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
