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2-Phenylbutanamide
CAS: 90-26-6 | C10H13NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
90-26-6
Molecular Formula:
C10H13NO
Molecular Mass:
163.22 g/mol
Names and Synonyms:
2-Phenylbutanamide
Benzeneacetamide, α-ethyl-
Butyramide, 2-phenyl-
α-Ethylbenzeneacetamide
TH 4128
Geriapan
Geristerol
Hyposterol
Phenetamid
Phenetamide
2-Phenylbutanamide
α-Phenylbutyramide
2-Phenylbutyramide
α-Phenyl-α-ethylacetamide
Redusterol
α-Ethyl-α-toluamide
Substerina
Nivonorm
Eusterol
Normosterolo
Phenexan
Lipilisol
NSC 1861
(±)-2-Phenylbutyramide
α-Ethylphenylacetamide
Identifiers:
SMILES:
CCC(C(=N)O)c1ccccc1
InChI:
InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)
Key Properties
Boiling Point
185 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
86 °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 | 163.22 g/mol | CAS Common Chemistry |
| 163.099714036 g/mol | RDKit | |
| Boiling Point | 185 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UNFGQCCHVMMMRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 2-Phenylbutanamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.7154700000000007 | RDKit |
| Molar Refractivity | 49.829500000000024 | RDKit |
