HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methoxysalicyl alcohol
2-VANILLYL ALCOHOL · O-VANILLYL ALCOHOL · RARECHEM AL BD 0033 · ortho-vanillyl alcohol · 3-methoxysalicyl alcohol · 2-hydroxy-3-methoxybenzylol · 2-(Hydroxymethyl)-6-methoxyphenol · 2-HYDROXY-3-METHOXYBENZYL ALCOHOL
Identifiers & Physical Properties
| CAS No. | 4383-05-5 |
|---|---|
| Molecular formula | C8H10O3 |
| Average molar mass | 154.16 g/mol |
| Monoisotopic mass | 154.06299418 g/mol |
| SMILES | COc1cccc(CO)c1O |
| InChIKey | OSZHSESNQIMXMZ-UHFFFAOYSA-N |
| PubChem CID | 78088 |
| ChEMBL | CHEMBL3786715 |
| EC No. | 224-488-1 |
| DTXSID | DTXSID80195948 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 49.7 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 116 |
| Melting point | 61-63 °C (lit.) |
| Boiling point | 135 °C/0.2 mmHg (lit.) |
| Density | 1.1690 (rough estimate) |
| Refractive index | 1.4620 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 9.93±0.10(Predicted) |
| Color | White to Almost white |
| InChI | InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3 |
| InChIKey | OSZHSESNQIMXMZ-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=CC(OC)=C1O |
| LogP (partition coefficient) | 0.543 (est) |
| CAS DataBase Reference | 4383-05-5(CAS DataBase Reference) |
| NIST Chemistry Reference | 2-Hydroxy-3-methoxybenzyl alcohol(4383-05-5) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 2909500090 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 2909500090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
2-Hydroxy-3-methoxybenzyl alcohol was employed as substrate, to investigate in vitro substrate specificity of UDP-glucose:p-hydroxymandelonitrile-O-glucosyltransferase from Sorghum bicolor (UGT85B1).