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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 Weight:
104.14899999999999 g/mol
Names and Synonyms:
2,4-Pentanediol
2,4-Pentanediol
2,4-Amylene glycol
2,4-Dihydroxypentane
NSC 13528
NSC 53505
1,3-Dimethylpropane-1,3-diol
Identifiers:
SMILES:
CC(O)CC(C)O
InChI:
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.14899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1381 | RDKit |
| cas-name | 2,4-Pentanediol None | Legacy Database |
| molecular_mass | 104.15 g/mol | Legacy Database |
| cas-boiling-point | 199 °C None | Legacy Database |
| cas-canonical-smile | OC(C)CC(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GTCCGKPBSJZVRZ-UHFFFAOYSA-N None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.97859999999999 | RDKit |
