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Amylcinnamaldehyde
CAS: 122-40-7 | C14H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-40-7
Molecular Formula:
C14H18O
Molecular Mass:
202.30 g/mol
Names and Synonyms:
Amylcinnamaldehyde
Heptanal, 2-(phenylmethylene)-
Cinnamaldehyde, α-pentyl-
Cinnamaldehyde, α-amyl-
2-(Phenylmethylene)heptanal
α-Amylcinnamaldehyde
α-Amyl-β-phenylacrolein
Flomine
α-Pentylcinnamaldehyde
Jasminaldehyde
Amylcinnamaldehyde
2-Benzylideneheptanal
Pentylcinnamaldehyde
Amylcinnamic acid aldehyde
Amylcinnamic aldehyde
Jasminal
α-Amylcinnamal
NSC 6649
Jasmine aldehyde
Amyl cinnamal
2-Benzylidenheptanal
Identifiers:
SMILES:
CCCCCC(C=O)=Cc1ccccc1
InChI:
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
Key Properties
Boiling Point
174-175 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
80 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | 202.30 g/mol | CAS Common Chemistry |
| 202.297 g/mol | RDKit | |
| 202.135765196 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.97108 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 174-175 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CC=1C=CC=CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMKKIXGYKWDQSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Amylcinnamaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8492000000000033 | RDKit |
| Molar Refractivity | 64.62500000000004 | RDKit |
