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Molecule
[2-(2-Methoxyethoxy)Ethoxy]Acetic Acid
CAS: 16024-58-1 · C7H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16024-58-1
- Molecular Formula
- C7H14O5
- Molecular Mass
- 178.18 g/mol
Identifiers
CAS Registry Number
16024-58-1
SMILES
COCCOCCOCC(=O)O
InChI Key
YHBWXWLDOKIVCJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O5/c1-10-2-3-11-4-5-12-6-7(8)9/h2-6H2,1H3,(H,8,9)
Names and Synonyms
- [2-(2-Methoxyethoxy)Ethoxy]Acetic Acid Synonym
- Acetic acid, 2-[2-(2-methoxyethoxy)ethoxy]- Synonym
- Acetic acid, [2-(2-methoxyethoxy)ethoxy]- Synonym
- 2-[2-(2-Methoxyethoxy)ethoxy]acetic acid Synonym
- 3,6,9-Trioxadecanoic acid Synonym
- [2-(2-Methoxyethoxy)ethoxy]acetic acid Synonym
- 8-Methoxy-3,6-dioxaoctanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.18 g/mol | CAS Common Chemistry |
| 178.184 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1492 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)COCCOCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O5/c1-10-2-3-11-4-5-12-6-7(8)9/h2-6H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YHBWXWLDOKIVCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-(2-Methoxyethoxy)ethoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | -0.24939999999999968 | RDKit |
| -0.2494 | RDKit | |
| Molar Refractivity | 41.149800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 178.084123548 g/mol | RDKit |
| Boiling Point | 155-156 °C @ 4 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
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| 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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MW = 178.18 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
