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Methyl 4-(Hydroxymethyl)Benzoate
CAS: 6908-41-4 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6908-41-4
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Methyl 4-(Hydroxymethyl)Benzoate
Benzoic acid, 4-(hydroxymethyl)-, methyl ester
p-Toluic acid, α-hydroxy-, methyl ester
Methyl p-(hydroxymethyl)benzoate
Methyl 4-(hydroxymethyl)benzoate
p-(Methoxycarbonyl)benzyl alcohol
4-(Carbomethoxy)benzyl alcohol
4-(Methoxycarbonyl)benzyl alcohol
4-Hydroxymethylbenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(CO)cc1
InChI:
InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
Key Properties
Boiling Point
129-133 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
48.5-49.5 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Boiling Point | 129-133 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| 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 | RDKit |
