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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 Mass:
86.13 g/mol
Names and Synonyms:
Isovaleraldehyde
Butanal, 3-methyl-
Isovaleraldehyde
Butyraldehyde, 3-methyl-
3-Methylbutanal
Isopentanal
Isovaleral
Isovaleric aldehyde
β-Methylbutanal
3-Methylbutyraldehyde
Isoamylaldehyde
iso-Valeraldehyde
3-Methyl-1-butanal
NSC 404119
Identifiers:
SMILES:
CC(C)CC=O
InChI:
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
92.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-51 °C
CAS Common Chemistry
Density
0.80 g/cm³
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 | 86.13 g/mol | CAS Common Chemistry |
| 86.13399999999999 g/mol | RDKit | |
| 86.07316494 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.7977 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isovaleraldehyde | CAS Common Chemistry |
| Boiling Point | 92.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51 °C | CAS Common Chemistry |
| Name | 3-Methylbutanal | CAS Common Chemistry |
| Isovaleraldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2314 | RDKit |
| Molar Refractivity | 25.518999999999988 | RDKit |
