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3,4-Dihydroxybenzyl Alcohol
CAS: 3897-89-0 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3897-89-0
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
3,4-Dihydroxybenzyl Alcohol
1,2-Benzenediol, 4-(hydroxymethyl)-
Benzyl alcohol, 3,4-dihydroxy-
4-(Hydroxymethyl)-1,2-benzenediol
Protocatechuyl alcohol
4-Hydroxymethylpyrocatechol
3,4-Dihydroxybenzyl alcohol
4,5-Dihydroxybenzyl alcohol
NSC 355645
4-Hydroxymethylcatechol
Identifiers:
SMILES:
OCc1ccc(O)c(O)c1
InChI:
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
Key Properties
Melting Point
115-116 °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 | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.047344116 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCYGLFXKCBFGPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 0.5900999999999998 | RDKit |
| Molar Refractivity | 35.6944 | RDKit |
