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Molecule
Pentanamide
CAS: 626-97-1 · C5H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-97-1
- Molecular Formula
- C5H11NO
- Molecular Mass
- 101.15 g/mol
Identifiers
CAS Registry Number
626-97-1
SMILES
CCCCC(=N)O
InChI Key
IPWFJLQDVFKJDU-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
Names and Synonyms
- Pentanamide Synonym
- Pentanamide Synonym
- Valeramide Synonym
- n-Valeramide Synonym
- Pentanimidic acid Synonym
- Valeric acid amide Synonym
- NSC 400223 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.15 g/mol | CAS Common Chemistry |
| 101.14899999999999 g/mol | RDKit | |
| 101.149 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8487 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IPWFJLQDVFKJDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Pentanamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.71187 | RDKit |
| 1.7119 | RDKit | |
| Molar Refractivity | 29.880499999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 101.084063972 g/mol | RDKit |
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 = 101.15 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO.
