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Molecule
Hexyl Cinnamaldehyde
CAS: 101-86-0 · C15H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-86-0
- Molecular Formula
- C15H20O
- Molecular Mass
- 216.32 g/mol
Identifiers
CAS Registry Number
101-86-0
SMILES
CCCCCCC(C=O)=Cc1ccccc1
InChI Key
GUUHFMWKWLOQMM-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3
Names and Synonyms
- Hexyl Cinnamaldehyde Common Name
- Octanal, 2-(phenylmethylene)- Synonym
- Cinnamaldehyde, α-hexyl- Synonym
- 2-(Phenylmethylene)octanal Synonym
- α-Hexylcinnamaldehyde Synonym
- Hexyl cinnamic aldehyde Synonym
- α-n-Hexyl-β-phenylacrolein Synonym
- α-Hexylcinnamic aldehyde Synonym
- 2-Hexyl-3-phenyl-2-propenal Synonym
- 2-Hexylcinnamaldehyde Synonym
- α-Hexylcinnamyl aldehyde Synonym
- α-n-Hexylcinnamaldehyde Synonym
- NSC 406799 Synonym
- NSC 46150 Synonym
- 2-Benzylideneoctanal Synonym
- Hexyl cinnamal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.32 g/mol | CAS Common Chemistry |
| 216.324 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexyl_cinnamaldehyde | CAS Common Chemistry |
| Boiling Point | 305 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CC=1C=CC=CC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUUHFMWKWLOQMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Hexylcinnamaldehyde | CAS Common Chemistry |
| Hexyl cinnamaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.239300000000004 | RDKit |
| 4.2393 | RDKit | |
| 3.83 | chempirical lib | |
| Molar Refractivity | 69.24200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 216.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 216.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O.
