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4-Pentylbenzaldehyde
CAS: 6853-57-2 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6853-57-2
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
4-Pentylbenzaldehyde
Benzaldehyde, 4-pentyl-
Benzaldehyde, p-pentyl-
4-Pentylbenzaldehyde
p-Pentylbenzaldehyde
p-Amylbenzaldehyde
Identifiers:
SMILES:
CCCCCc1ccc(C=O)cc1
InChI:
InChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3
Key Properties
Boiling Point
215 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
215 °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 | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Boiling Point | 215 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQVZPRUSNWNSQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 4-Pentylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2318000000000016 | RDKit |
| Molar Refractivity | 55.05850000000004 | RDKit |
