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1,3-Benzenedimethanol
CAS: 626-18-6 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-18-6
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
1,3-Benzenedimethanol
1,3-Benzenedimethanol
m-Xylene-α,α′-diol
Isophthalyl alcohol
m-Xylylene glycol
m-Benzenedimethanol
1,3-Bis(hydroxymethyl)benzene
m-(Hydroxymethyl)phenylmethanol
m-Bis(hydroxymethyl)benzene
2,6-Bis(hydroxymethyl)benzene
m-Xylylenediol
(3-Hydroxymethylphenyl)methanol
1,3-Di(hydroxymethyl)benzene
1,3-Phenylenedimethanol
Identifiers:
SMILES:
OCc1cccc(CO)c1
InChI:
InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
Key Properties
Melting Point
57 °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 | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| 138.06807956 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 | RDKit |
