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1-Butoxy-2-Propanol
CAS: 5131-66-8 | C7H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5131-66-8
Molecular Formula:
C7H16O2
Molecular Weight:
132.203 g/mol
Names and Synonyms:
1-Butoxy-2-Propanol
1,2-Propylene glycol 1-monobutyl ether
1-(n-Butoxy)propan-2-ol
3-Butoxy-2-propanol
Solvenon PnB
NSC 2211
2-Hydroxy-3-butoxypropane
1-Methyl-3-oxa-1-heptanol
1-Butoxy-2-propanol
2-Propanol, 1-butoxy-
Identifiers:
SMILES:
CCCCOCC(C)O
InChI:
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3
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 | 132.203 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1839 | RDKit |
| molecular_mass | 132.20 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 171.5 °C None | Legacy Database |
| cas-canonical-smile | OC(C)COCCCC None | Legacy Database |
| cas-density | 0.880 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RWNUSVWFHDHRCJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Butoxy-2-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.407799999999995 | RDKit |
