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Molecule
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
Identifiers
CAS Registry Number
6853-57-2
SMILES
CCCCCc1ccc(C=O)cc1
InChI Key
NQVZPRUSNWNSQH-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3
Names and Synonyms
- 4-Pentylbenzaldehyde Systematic Name
- Benzaldehyde, 4-pentyl- Synonym
- Benzaldehyde, p-pentyl- Synonym
- 4-Pentylbenzaldehyde Synonym
- p-Pentylbenzaldehyde Synonym
- p-Amylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| 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 |
| 3.2318 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 55.05850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 176.120115132 g/mol | RDKit |
| Boiling Point | 215 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
