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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 Weight:
104.105 g/mol
Names and Synonyms:
1,3-Dioxolane-4-Methanol
NSC 15827
(1,3-Dioxolan-4-yl)methanol
Glycerin formal
1,3-Dioxolane-5-methanol
Glycerol formal
1,2-(Methylidene)glycerol
4-(Hydroxymethyl)-1,3-dioxolane
Glycerol α-formal
1,3-Dioxolane-4-methanol
Identifiers:
SMILES:
OCC1COCO1
InChI:
InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 104.105 g/mol | RDKit |
| Exact | Exact Molecular Weight | 104.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 38.69 Ų | RDKit |
| Physical Properties | LogP | -0.6484000000000001 | RDKit |
| molecular_mass | 104.10 g/mol | Legacy Database | |
| density | 1.21 g/cm³ | Legacy Database | |
| cas-boiling-point | 84-85 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | OCC1OCOC1 | Legacy Database | |
| cas-density | 1.2113 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=BOHGAOWOIJMTPZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1,3-Dioxolane-4-methanol | Legacy Database | |
| Molar | Molar Refractivity | 22.777799999999992 | RDKit |
