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Molecule
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
Identifiers
CAS Registry Number
122-40-7
SMILES
CCCCCC(C=O)=Cc1ccccc1
InChI Key
HMKKIXGYKWDQSV-UHFFFAOYSA-N
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
Names and Synonyms
- Amylcinnamaldehyde Synonym
- Heptanal, 2-(phenylmethylene)- Synonym
- Cinnamaldehyde, α-pentyl- Synonym
- Cinnamaldehyde, α-amyl- Synonym
- 2-(Phenylmethylene)heptanal Synonym
- α-Amylcinnamaldehyde Synonym
- α-Amyl-β-phenylacrolein Synonym
- Flomine Synonym
- α-Pentylcinnamaldehyde Synonym
- Jasminaldehyde Synonym
- Amylcinnamaldehyde Synonym
- 2-Benzylideneheptanal Synonym
- Pentylcinnamaldehyde Synonym
- Amylcinnamic acid aldehyde Synonym
- Amylcinnamic aldehyde Synonym
- Jasminal Synonym
- α-Amylcinnamal Synonym
- NSC 6649 Synonym
- Jasmine aldehyde Synonym
- Amyl cinnamal Synonym
- 2-Benzylidenheptanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.297 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.97108 g/cm3 @ 20 °C | 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 |
| 3.8492 | RDKit | |
| Molar Refractivity | 64.62500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 202.135765196 g/mol | RDKit |
| Boiling Point | 174-175 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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Quick conversion
MW = 202.30 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O.
