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Ethyl 4-Hydroxyphenylacetate
CAS: 17138-28-2 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17138-28-2
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Ethyl 4-Hydroxyphenylacetate
Benzeneacetic acid, 4-hydroxy-, ethyl ester
Acetic acid, (p-hydroxyphenyl)-, ethyl ester
Ethyl 4-hydroxyphenylacetate
Ethyl (p-hydroxyphenyl)acetate
Ethyl 2-(4-hydroxyphenyl)acetate
(4-Hydroxyphenyl)acetic acid ethyl ester
Ethyl 2-(p-hydroxyphenyl)acetate
2-(4-Hydroxyphenyl)acetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)Cc1ccc(O)cc1
InChI:
InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
Key Properties
Boiling Point
155-157 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
37 °C
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 155-157 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYUPPKVFCGIMDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | Ethyl 4-hydroxyphenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4978 | RDKit |
| Molar Refractivity | 48.44380000000003 | RDKit |
