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Butoxyacetic Acid
CAS: 2516-93-0 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2516-93-0
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
Butoxyacetic Acid
Acetic acid, butoxy-
2-(n-Butoxy)acetic acid
Butyloxyacetic acid
NSC 10980
Butoxyacetic acid
2-Butoxyacetic acid
Acetic acid, 2-butoxy-
Identifiers:
SMILES:
CCCCOCC(=O)O
InChI:
InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 165.2-165.4 °C @ Press: 759.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)COCCCC None | Legacy Database |
| cas-density | 0.9897 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=AJQOASGWDCBKCJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butoxyacetic acid None | Legacy Database |
| LogP | 0.8877000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 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 | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.362799999999986 | RDKit |
