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3-Hydroxybutanal
CAS: 107-89-1 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-89-1
Molecular Formula:
C4H8O2
Molecular Mass:
88.11 g/mol
Names and Synonyms:
3-Hydroxybutanal
Butanal, 3-hydroxy-
Butyraldehyde, 3-hydroxy-
Aldol
3-Hydroxybutanal
Acetaldol
3-Butanolal
β-Hydroxybutyraldehyde
3-Hydroxybutyraldehyde
NSC 7610
Identifiers:
SMILES:
CC(O)CC=O
InChI:
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
Key Properties
Boiling Point
83 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.10 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.103 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxybutanal | CAS Common Chemistry |
| Boiling Point | 83 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSJKGGMUJITCBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Hydroxybutanal | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.043800000000000006 | RDKit |
| Molar Refractivity | 22.361799999999995 | RDKit |
