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Isovaleraldehyde
CAS: 590-86-3 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-86-3
Molecular Formula:
C5H10O
Molecular Weight:
86.13399999999999 g/mol
Names and Synonyms:
Isovaleraldehyde
Synonym
Butanal, 3-methyl-
Synonym
Isovaleraldehyde
Synonym
Butyraldehyde, 3-methyl-
Synonym
3-Methylbutanal
Synonym
Isopentanal
Synonym
Isovaleral
Synonym
Isovaleric aldehyde
Synonym
β-Methylbutanal
Synonym
3-Methylbutyraldehyde
Synonym
Isoamylaldehyde
Synonym
iso-Valeraldehyde
Synonym
3-Methyl-1-butanal
Synonym
NSC 404119
Synonym
Identifiers:
SMILES:
CC(C)CC=O
InChI:
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
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
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 |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.2314 | RDKit |
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isovaleraldehyde None | Legacy Database |
| cas-boiling-point | 92.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CCC(C)C None | Legacy Database |
| cas-density | 0.7977 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51 °C None | Legacy Database |
| cas-name | 3-Methylbutanal None | Legacy Database |
| wikipedia-name | Isovaleraldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.518999999999988 | RDKit |