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2,4,6-Trimethylbenzaldehyde
CAS: 487-68-3 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
487-68-3
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzaldehyde
Benzaldehyde, 2,4,6-trimethyl-
2,4,6-Trimethylbenzaldehyde
Mesitylaldehyde
2-Mesitylenecarboxaldehyde
Mesitaldehyde
Mesitylenecarboxaldehyde
NSC 29094
Identifiers:
SMILES:
Cc1cc(C)c(C=O)c(C)c1
InChI:
InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 148.20 g/mol | Legacy Database |
density | 1.10 g/cm³ | Legacy Database |
cas-boiling-point | 238.5 °C None | Legacy Database |
cas-canonical-smile | O=CC=1C(=CC(=CC1C)C)C None | Legacy Database |
cas-density | 1.0987 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=HIKRJHFHGKZKRI-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 14 °C None | Legacy Database |
cas-name | 2,4,6-Trimethylbenzaldehyde None | Legacy Database |
LogP | 2.424360000000001 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 148.20499999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 148.088815004 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 | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 46.04050000000002 | RDKit |