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Molecule
Butyramide
CAS: 541-35-5 · C4H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-35-5
- Molecular Formula
- C4H9NO
- Molecular Mass
- 87.12 g/mol
Identifiers
CAS Registry Number
541-35-5
SMILES
CCCC(=N)O
InChI Key
DNSISZSEWVHGLH-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
Names and Synonyms
- Butyramide Common Name
- Butanamide Synonym
- Butyramide Synonym
- n-Butylamide Synonym
- n-Butyramide Synonym
- Butanimidic acid Synonym
- NSC 8424 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.122 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8850 g/cm3 @ 120 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyramide | CAS Common Chemistry |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | Butyramide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.3217700000000001 | RDKit |
| 1.3218 | RDKit | |
| Molar Refractivity | 25.263499999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 87.068413908 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 = 87.12 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO.
