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Molecule
1,3-Benzenedimethanol
CAS: 626-18-6 · C8H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-18-6
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
626-18-6
SMILES
OCc1cccc(CO)c1
InChI Key
YWMLORGQOFONNT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
Names and Synonyms
- 1,3-Benzenedimethanol Synonym
- 1,3-Benzenedimethanol Synonym
- m-Xylene-α,α′-diol Synonym
- Isophthalyl alcohol Synonym
- m-Xylylene glycol Synonym
- m-Benzenedimethanol Synonym
- 1,3-Bis(hydroxymethyl)benzene Synonym
- m-(Hydroxymethyl)phenylmethanol Synonym
- m-Bis(hydroxymethyl)benzene Synonym
- 2,6-Bis(hydroxymethyl)benzene Synonym
- m-Xylylenediol Synonym
- (3-Hydroxymethylphenyl)methanol Synonym
- 1,3-Di(hydroxymethyl)benzene Synonym
- 1,3-Phenylenedimethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YWMLORGQOFONNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.6712 | RDKit |
| Molar Refractivity | 38.287600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
4
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 |
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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 = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
