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Pentanal
CAS: 110-62-3 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-62-3
Molecular Formula:
C5H10O
Molecular Weight:
86.13399999999999 g/mol
Names and Synonyms:
Pentanal
Synonym
Pentanal
Synonym
Valeraldehyde
Synonym
Valeral
Synonym
Valeric aldehyde
Synonym
n-Valeraldehyde
Synonym
n-Pentanal
Synonym
Valeric acid aldehyde
Synonym
Pentylaldehyde
Synonym
NSC 35404
Synonym
Amyl aldehyde
Synonym
Identifiers:
SMILES:
CCCCC=O
InChI:
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3755 | RDKit |
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentanal None | Legacy Database |
| cas-boiling-point | 103 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CCCCC None | Legacy Database |
| cas-density | 0.8095 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -91.5 °C None | Legacy Database |
| cas-name | Pentanal None | Legacy Database |
| wikipedia-name | Pentanal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.588999999999988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |