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Molecule
Methyl 4-(Hydroxymethyl)Benzoate
CAS: 6908-41-4 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6908-41-4
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
6908-41-4
SMILES
COC(=O)c1ccc(CO)cc1
InChI Key
VBWFYEFYHJRJER-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
Names and Synonyms
- Methyl 4-(Hydroxymethyl)Benzoate Common Name
- Benzoic acid, 4-(hydroxymethyl)-, methyl ester Synonym
- p-Toluic acid, α-hydroxy-, methyl ester Synonym
- Methyl p-(hydroxymethyl)benzoate Synonym
- Methyl 4-(hydroxymethyl)benzoate Synonym
- p-(Methoxycarbonyl)benzyl alcohol Synonym
- 4-(Carbomethoxy)benzyl alcohol Synonym
- 4-(Methoxycarbonyl)benzyl alcohol Synonym
- 4-Hydroxymethylbenzoic acid methyl ester 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)C1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBWFYEFYHJRJER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5-49.5 °C | CAS Common Chemistry |
| Name | Methyl 4-(hydroxymethyl)benzoate | 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 | 0.9655 | RDKit |
| Molar Refractivity | 43.704300000000025 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 | 129-133 °C @ 0.8 Torr | CAS Common Chemistry |
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
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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.
