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1,3-Dioxolane-4-Methanol
CAS: 5464-28-8 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5464-28-8
Molecular Formula:
C4H8O3
Molecular Mass:
104.10 g/mol
Names and Synonyms:
1,3-Dioxolane-4-Methanol
1,3-Dioxolane-4-methanol
Glycerol α-formal
4-(Hydroxymethyl)-1,3-dioxolane
1,2-(Methylidene)glycerol
Glycerol formal
1,3-Dioxolane-5-methanol
Glycerin formal
(1,3-Dioxolan-4-yl)methanol
NSC 15827
Identifiers:
SMILES:
OCC1COCO1
InChI:
InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2
Key Properties
Boiling Point
84-85 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.21 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 | 104.10 g/mol | CAS Common Chemistry |
| 104.105 g/mol | RDKit | |
| 104.047344116 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2113 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84-85 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BOHGAOWOIJMTPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dioxolane-4-methanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | -0.6484000000000001 | RDKit |
| Molar Refractivity | 22.777799999999992 | RDKit |
Related Molecules
Other compounds with formula C4H8O3
