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Molecule
2,4-Pentanediol
CAS: 625-69-4 · C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-69-4
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
625-69-4
SMILES
CC(O)CC(C)O
InChI Key
GTCCGKPBSJZVRZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
Names and Synonyms
- 2,4-Pentanediol Synonym
- 2,4-Pentanediol Synonym
- 2,4-Amylene glycol Synonym
- 2,4-Dihydroxypentane Synonym
- NSC 13528 Synonym
- NSC 53505 Synonym
- 1,3-Dimethylpropane-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.14899999999999 g/mol | RDKit | |
| 104.149 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTCCGKPBSJZVRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Pentanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.1381 | RDKit |
| Molar Refractivity | 27.97859999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 104.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
