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Molecule
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
Identifiers
CAS Registry Number
112-15-2
SMILES
CCOCCOCCOC(C)=O
InChI Key
FPZWZCWUIYYYBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3
Names and Synonyms
- Carbitol Acetate Common Name
- Ethanol, 2-(2-ethoxyethoxy)-, 1-acetate Synonym
- Ethanol, 2-(2-ethoxyethoxy)-, acetate Synonym
- Carbitol acetate Synonym
- Diethylene glycol monoethyl ether acetate Synonym
- Diglycol monoethyl ether acetate Synonym
- 2-(2-Ethoxyethoxy)ethyl acetate Synonym
- Diethylene glycol ethyl ether acetate Synonym
- Ethyl carbitol acetate Synonym
- Ektasolve DE acetate Synonym
- NSC 8702 Synonym
- Carbotil acetate Synonym
- Ethyl diglycol acetate Synonym
- D 0500 Synonym
- Celtol EDGAC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.212 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0096 g/cm3 @ 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 |
| 44.76 Ų | RDKit | |
| LogP | 0.6025999999999998 | RDKit |
| 0.6026 | RDKit | |
| Molar Refractivity | 43.94500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 176.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 176.21 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O4.
