Back to Search
4-Butylbenzaldehyde
CAS: 1200-14-2 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1200-14-2
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
4-Butylbenzaldehyde
Benzaldehyde, 4-butyl-
Benzaldehyde, p-butyl-
4-Butylbenzaldehyde
p-Butylbenzaldehyde
4-n-Butylbenzaldehyde
p-n-Butylbenzaldehyde
NBBAL
Identifiers:
SMILES:
CCCCc1ccc(C=O)cc1
InChI:
InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3
Key Properties
Boiling Point
125-130 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
43 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Boiling Point | 125-130 °C @ Press: 19 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.44150000000003 | RDKit |
