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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 Mass:
132.16 g/mol
Names and Synonyms:
Butoxyacetic Acid
Acetic acid, 2-butoxy-
2-Butoxyacetic acid
Butoxyacetic acid
NSC 10980
Butyloxyacetic acid
2-(n-Butoxy)acetic acid
Acetic acid, 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)
Key Properties
Boiling Point
165.2-165.4 °C @ Press: 759.5 Torr
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9897 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 165.2-165.4 °C @ Press: 759.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=AJQOASGWDCBKCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butoxyacetic acid | 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 | 46.53 Ų | RDKit |
| LogP | 0.8877000000000002 | RDKit |
| Molar Refractivity | 33.362799999999986 | RDKit |
