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Α-Methylcinnamaldehyde
CAS: 101-39-3 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-39-3
Molecular Formula:
C10H10O
Molecular Weight:
146.189 g/mol
Names and Synonyms:
Α-Methylcinnamaldehyde
2-Propenal, 2-methyl-3-phenyl-
Cinnamaldehyde, α-methyl-
2-Methyl-3-phenyl-2-propenal
α-Methylcinnamaldehyde
α-Methylcinnamic aldehyde
2-Methyl-3-phenylacrolein
2-Methyl-3-phenylacrylaldehyde
NSC 22283
NSC 49286
2-Methylcinnamic aldehyde
2-Methyl-3-phenylpropenal
Methylcinnamaldehyde
2-Methyl-3-phenyl-2-propen-1-al
Identifiers:
SMILES:
CC(C=O)=Cc1ccccc1
InChI:
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 146.189 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 146.07316494 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 11 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.2888 | RDKit |
molecular_mass | 146.19 g/mol | Legacy Database |
density | 1.05 g/cm³ | Legacy Database |
cas-boiling-point | 251.6 °C None | Legacy Database |
cas-canonical-smile | O=CC(=CC=1C=CC=CC1)C None | Legacy Database |
cas-density | 1.0538 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=VLUMOWNVWOXZAU-UHFFFAOYSA-N None | Legacy Database |
cas-name | α-Methylcinnamaldehyde None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 46.157000000000025 | RDKit |