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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
Names and Synonyms:
Hexyl Cinnamaldehyde
Octanal, 2-(phenylmethylene)-
Cinnamaldehyde, α-hexyl-
2-(Phenylmethylene)octanal
α-Hexylcinnamaldehyde
Hexyl cinnamic aldehyde
α-n-Hexyl-β-phenylacrolein
α-Hexylcinnamic aldehyde
2-Hexyl-3-phenyl-2-propenal
2-Hexylcinnamaldehyde
α-Hexylcinnamyl aldehyde
α-n-Hexylcinnamaldehyde
NSC 406799
NSC 46150
2-Benzylideneoctanal
Hexyl cinnamal
Identifiers:
SMILES:
CCCCCCC(C=O)=Cc1ccccc1
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
Key Properties
Boiling Point
305 °C
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 | 216.32 g/mol | CAS Common Chemistry |
| 216.324 g/mol | RDKit | |
| 216.15141526 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 |
| Molar Refractivity | 69.24200000000005 | RDKit |
