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Molecule
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
Identifiers
CAS Registry Number
90-26-6
SMILES
CCC(C(=N)O)c1ccccc1
InChI Key
UNFGQCCHVMMMRF-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Phenylbutanamide Synonym
- Benzeneacetamide, α-ethyl- Synonym
- Butyramide, 2-phenyl- Synonym
- α-Ethylbenzeneacetamide Synonym
- TH 4128 Synonym
- Geriapan Synonym
- Geristerol Synonym
- Hyposterol Synonym
- Phenetamid Synonym
- Phenetamide Synonym
- 2-Phenylbutanamide Synonym
- α-Phenylbutyramide Synonym
- 2-Phenylbutyramide Synonym
- α-Phenyl-α-ethylacetamide Synonym
- Redusterol Synonym
- α-Ethyl-α-toluamide Synonym
- Substerina Synonym
- Nivonorm Synonym
- Eusterol Synonym
- Normosterolo Synonym
- Phenexan Synonym
- Lipilisol Synonym
- NSC 1861 Synonym
- (±)-2-Phenylbutyramide Synonym
- α-Ethylphenylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | 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 |
| 2.7155 | RDKit | |
| Molar Refractivity | 49.829500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 163.099714036 g/mol | RDKit |
| Boiling Point | 185 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 163.22 g/mol. Edit any field — others recompute live.
Related
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