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Carbitol Acetate
CAS: 112-15-2 | C8H16O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
112-15-2
Molecular Formula:
C8H16O4
Molecular Mass:
176.21 g/mol
Names and Synonyms:
Carbitol Acetate
Ethanol, 2-(2-ethoxyethoxy)-, 1-acetate
Ethanol, 2-(2-ethoxyethoxy)-, acetate
Carbitol acetate
Diethylene glycol monoethyl ether acetate
Diglycol monoethyl ether acetate
2-(2-Ethoxyethoxy)ethyl acetate
Diethylene glycol ethyl ether acetate
Ethyl carbitol acetate
Ektasolve DE acetate
NSC 8702
Carbotil acetate
Ethyl diglycol acetate
D 0500
Celtol EDGAC
Identifiers:
SMILES:
CCOCCOCCOC(C)=O
InChI:
InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3
Key Properties
Boiling Point
218.5 °C
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
1.01 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 | 176.21 g/mol | CAS Common Chemistry |
| 176.212 g/mol | RDKit | |
| 176.104858992 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0096 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 218.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCOCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPZWZCWUIYYYBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | Carbitol acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 0.6025999999999998 | RDKit |
| Molar Refractivity | 43.94500000000002 | RDKit |
