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Ethylbenzylamine
CAS: 14321-27-8 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14321-27-8
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
Ethylbenzylamine
Benzenemethanamine, N-ethyl-
Benzylamine, N-ethyl-
N-Ethylbenzenemethanamine
N-Benzylethylamine
N-Ethylbenzylamine
N-Benzyl-N-ethylamine
Ethylbenzylamine
N-(Phenylmethyl)ethylamine
Ethyl(phenylmethyl)amine
N-Ethyl-N-benzylamine
N-Benzylethanamine
Identifiers:
SMILES:
CCNCc1ccccc1
InChI:
InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
Key Properties
Boiling Point
194 °C
CAS Common Chemistry
Melting Point
81.5 °C
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 | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVAAHUDGWQAAOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5 °C | CAS Common Chemistry |
| Name | Ethylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.7961 | RDKit |
| Molar Refractivity | 43.822700000000026 | RDKit |
