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Molecule
3,4-Dihydroxybenzyl Alcohol
CAS: 3897-89-0 · C7H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3897-89-0
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
3897-89-0
SMILES
OCc1ccc(O)c(O)c1
InChI Key
PCYGLFXKCBFGPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
Names and Synonyms
- 3,4-Dihydroxybenzyl Alcohol Synonym
- 1,2-Benzenediol, 4-(hydroxymethyl)- Synonym
- Benzyl alcohol, 3,4-dihydroxy- Synonym
- 4-(Hydroxymethyl)-1,2-benzenediol Synonym
- Protocatechuyl alcohol Synonym
- 4-Hydroxymethylpyrocatechol Synonym
- 3,4-Dihydroxybenzyl alcohol Synonym
- 4,5-Dihydroxybenzyl alcohol Synonym
- NSC 355645 Synonym
- 4-Hydroxymethylcatechol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.138 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 |
| 0.5901 | RDKit | |
| Molar Refractivity | 35.6944 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.047344116 g/mol | RDKit |
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 = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
