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3,4,5-Trimethoxybenzyl Alcohol
CAS: 3840-31-1 | C10H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3840-31-1
- Molecular Formula
- C10H14O4
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
3840-31-1
SMILES
COc1cc(CO)cc(OC)c1OC
InChI Key
QPHLRCUCFDXGLY-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3
Names and Synonyms
- 3,4,5-Trimethoxybenzyl Alcohol Synonym
- Benzenemethanol, 3,4,5-trimethoxy- Synonym
- Benzyl alcohol, 3,4,5-trimethoxy- Synonym
- 3,4,5-Trimethoxybenzenemethanol Synonym
- 3,4,5-Trimethoxybenzyl alcohol Synonym
- NSC 53949 Synonym
- 3,4,5-Trimethoxyphenylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.21799999999996 g/mol | RDKit | |
| 198.218 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1427 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OCC1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPHLRCUCFDXGLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-38 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 1.2046999999999999 | RDKit |
| 1.2047 | RDKit | |
| Molar Refractivity | 52.02080000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 198.089208928 g/mol | RDKit |
| Boiling Point | 145-150 °C @ 0.4 Torr | CAS Common Chemistry |
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
Related
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