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Molecule
Methyl (4-Hydroxyphenyl)Acetate
CAS: 14199-15-6 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14199-15-6
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
14199-15-6
SMILES
COC(=O)Cc1ccc(O)cc1
InChI Key
XGDZEDRBLVIUMX-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
Names and Synonyms
- Methyl (4-Hydroxyphenyl)Acetate Synonym
- Benzeneacetic acid, 4-hydroxy-, methyl ester Synonym
- Acetic acid, (p-hydroxyphenyl)-, methyl ester Synonym
- Methyl (4-hydroxyphenyl)acetate Synonym
- Methyl (p-hydroxyphenyl)acetate Synonym
- 4-Hydroxybenzeneacetic acid methyl ester Synonym
- Methyl 4-hydroxybenzeneacetate Synonym
- (4-Hydroxyphenyl)acetic acid methyl ester Synonym
- Methyl 2-(4-hydroxyphenyl)acetate Synonym
- Methyl 2-(p-hydroxyphenyl)acetate Synonym
- p-Hydroxyphenylacetic acid methyl ester Synonym
- Methyl 2-(4′-hydroxyphenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGDZEDRBLVIUMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | Methyl (4-hydroxyphenyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1077 | RDKit |
| Molar Refractivity | 43.82680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 169-171 °C @ 8.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
