Back to Search
Molecule
4-(Pentyloxy)Benzaldehyde
CAS: 5736-91-4 · C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5736-91-4
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
5736-91-4
SMILES
CCCCCOc1ccc(C=O)cc1
InChI Key
YAPVGSXODFOBBR-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3
Names and Synonyms
- 4-(Pentyloxy)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(pentyloxy)- Synonym
- Benzaldehyde, p-(pentyloxy)- Synonym
- 4-(Pentyloxy)benzaldehyde Synonym
- p-(Pentyloxy)benzaldehyde Synonym
- 4-Pentoxybenzaldehyde Synonym
- p-Pentoxybenzaldehyde Synonym
- 4-n-Pentoxybenzaldehyde Synonym
- NSC 69105 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YAPVGSXODFOBBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Pentyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.068100000000002 | RDKit |
| 3.0681 | RDKit | |
| Molar Refractivity | 56.84950000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
| Boiling Point | 145-146 °C @ 5 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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
