Back to Search
Molecule
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 Mass
- 132.20 g/mol
Identifiers
CAS Registry Number
5131-66-8
SMILES
CCCCOCC(C)O
InChI Key
RWNUSVWFHDHRCJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 1-Butoxy-2-Propanol Systematic Name
- 2-Propanol, 1-butoxy- Synonym
- 1-Butoxy-2-propanol Synonym
- 1-Methyl-3-oxa-1-heptanol Synonym
- 1,2-Propylene glycol 1-monobutyl ether Synonym
- 2-Hydroxy-3-butoxypropane Synonym
- NSC 2211 Synonym
- Solvenon PnB Synonym
- 3-Butoxy-2-propanol Synonym
- 1-(n-Butoxy)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 171.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)COCCCC | CAS Common Chemistry |
| Molecular Mass | 132.20 g/mol | CAS Common Chemistry |
| 132.203 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.880 g/cm3 @ 20 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWNUSVWFHDHRCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.1839 | RDKit |
| Molar Refractivity | 37.407799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.115029752 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
Convert
Quick conversion
MW = 132.20 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O2.
