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1,5-Pentanediol
CAS: 111-29-5 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-29-5
Molecular Formula:
C5H12O2
Molecular Weight:
104.149 g/mol
Names and Synonyms:
1,5-Pentanediol
TK 5
Microcare Emollient PTG
NSC 5927
ω-Pentanediol
α,ω-Pentanediol
Pentylene glycol
1,5-Pentamethylene glycol
Pentamethylene glycol
1,5-Dihydroxypentane
1,5-Pentanediol
Identifiers:
SMILES:
OCCCCCO
InChI:
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
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 | 104.149 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 | 4 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 | 0.14130000000000004 | RDKit |
| molecular_mass | 104.15 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,5-Pentanediol None | Legacy Database |
| cas-boiling-point | 239 °C None | Legacy Database |
| cas-canonical-smile | OCCCCCO None | Legacy Database |
| cas-density | 0.9939 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ALQSHHUCVQOPAS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -18 °C None | Legacy Database |
| cas-name | 1,5-Pentanediol None | Legacy Database |
| wikipedia-name | 1,5-Pentanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.022599999999986 | RDKit |
