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3-Butoxy-1-Propanol
CAS: 10215-33-5 | C7H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10215-33-5
Molecular Formula:
C7H16O2
Molecular Weight:
132.203 g/mol
Names and Synonyms:
3-Butoxy-1-Propanol
1-Propanol, 3-butoxy-
3-Butoxy-1-propanol
3-Butoxypropanol
3-n-Butoxy-1-propanol
NSC 221254
Identifiers:
SMILES:
CCCCOCCCO
InChI:
InChI=1S/C7H16O2/c1-2-3-6-9-7-4-5-8/h8H,2-7H2,1H3
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 | 6 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 | 1.1855 | RDKit |
| molecular_mass | 132.20 g/mol | Legacy Database |
| cas-boiling-point | 43-45 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | OCCCOCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O2/c1-2-3-6-9-7-4-5-8/h8H,2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NTKBNCABAMQDIG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Butoxy-1-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.42979999999999 | RDKit |
