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Molecule
4-Butylbenzaldehyde
CAS: 1200-14-2 · C11H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1200-14-2
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
1200-14-2
SMILES
CCCCc1ccc(C=O)cc1
InChI Key
ARIREUPIXAKDAY-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3
Names and Synonyms
- 4-Butylbenzaldehyde Systematic Name
- Benzaldehyde, 4-butyl- Synonym
- Benzaldehyde, p-butyl- Synonym
- 4-Butylbenzaldehyde Synonym
- p-Butylbenzaldehyde Synonym
- 4-n-Butylbenzaldehyde Synonym
- p-n-Butylbenzaldehyde Synonym
- NBBAL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.232 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ARIREUPIXAKDAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 4-Butylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8417000000000012 | RDKit |
| 2.8417 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 50.44150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 g/mol | RDKit |
| Boiling Point | 125-130 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 162.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
