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2,4,6-Trimethylaniline
CAS: 88-05-1 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-05-1
Molecular Formula:
C9H13N
Molecular Weight:
135.21 g/mol
Names and Synonyms:
2,4,6-Trimethylaniline
NSC 31
1-Amino-2,4,6-trimethylbenzene
2,4,6-Trimethylphenylamine
Mesidin
2-Aminomesitylene
2,4,6-Trimethylaniline
Mesitylene, 2-amino-
Mesitylamine
Mesidine
Aminomesitylene
2,4,6-Trimethylbenzenamine
Aniline, 2,4,6-trimethyl-
Benzenamine, 2,4,6-trimethyl-
Identifiers:
SMILES:
Cc1cc(C)c(N)c(C)c1
InChI:
InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 135.21 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.1940600000000003 | RDKit |
molecular_mass | 135.21 g/mol | Legacy Database |
density | 96.00 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/2,4,6-Trimethylaniline None | Legacy Database |
cas-boiling-point | 232-234 °C None | Legacy Database |
cas-canonical-smile | NC=1C(=CC(=CC1C)C)C None | Legacy Database |
cas-density | 96 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=KWVPRPSXBZNOHS-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -5 °C None | Legacy Database |
cas-name | 2,4,6-Trimethylaniline None | Legacy Database |
wikipedia-name | 2,4,6-Trimethylaniline None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.06540000000002 | RDKit |