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Molecule
1,3-Dioxolane-4-Methanol
CAS: 5464-28-8 · C4H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5464-28-8
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
5464-28-8
SMILES
OCC1COCO1
InChI Key
BOHGAOWOIJMTPZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2
Names and Synonyms
- 1,3-Dioxolane-4-Methanol Systematic Name
- 1,3-Dioxolane-4-methanol Synonym
- Glycerol α-formal Synonym
- 4-(Hydroxymethyl)-1,3-dioxolane Synonym
- 1,2-(Methylidene)glycerol Synonym
- Glycerol formal Synonym
- 1,3-Dioxolane-5-methanol Synonym
- Glycerin formal Synonym
- (1,3-Dioxolan-4-yl)methanol Synonym
- NSC 15827 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.105 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2113 g/cm3 @ 20 °C | 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 |
| -0.6484 | RDKit | |
| Molar Refractivity | 22.777799999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
| Boiling Point | 84-85 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 104.10 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
