Back to Search
Molecule
Butylacetanilide
CAS: 91-49-6 · C12H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91-49-6
- Molecular Formula
- C12H17NO
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
91-49-6
SMILES
CCCCN(C(C)=O)c1ccccc1
InChI Key
ZWDZJRRQSXLOQR-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
Names and Synonyms
- Butylacetanilide Synonym
- Acetamide, N-butyl-N-phenyl- Synonym
- Acetanilide, N-butyl- Synonym
- N-Butyl-N-phenylacetamide Synonym
- BAA Synonym
- N-Butylacetanilide Synonym
- Butylacetanilide Synonym
- N-n-Butylacetanilide Synonym
- NSC 7662 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.274 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9912 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(N(C=1C=CC=CC1)CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO/c1-3-4-10-13(11(2)14)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWDZJRRQSXLOQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.5 °C | CAS Common Chemistry |
| Name | Butylacetanilide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.839600000000001 | RDKit |
| 2.8396 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 59.377000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 191.131014164 g/mol | RDKit |
| Boiling Point | 281 °C @ 760 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
Convert
Quick conversion
MW = 191.27 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO.
