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Molecule
Ethanol, 2-Phenoxy-, 1-Acetate
CAS: 6192-44-5 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6192-44-5
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
6192-44-5
SMILES
CC(=O)OCCOc1ccccc1
InChI Key
WHFKYDMBUMLWDA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Names and Synonyms
- Ethanol, 2-Phenoxy-, 1-Acetate Synonym
- Ethanol, 2-phenoxy-, 1-acetate Synonym
- Ethanol, 2-phenoxy-, acetate Synonym
- Ethylene glycol phenyl ether acetate Synonym
- 2-Phenoxyethanol acetate Synonym
- 2-Phenoxyethyl acetate Synonym
- 1-Acetoxy-2-phenoxyethane Synonym
- Ethylene glycol monophenyl ether acetate Synonym
- β-Phenoxyethyl acetate Synonym
- NSC 6554 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20300000000003 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1063 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHFKYDMBUMLWDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2-phenoxy-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.6285 | RDKit |
| 1.66 | chempirical lib | |
| Molar Refractivity | 48.57000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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MW = 180.20 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
