HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4,5-Trimethoxybenzyl alcohol
(3,4,5-TRIMETHOXYPHENYL)METHANOL · NSC 53949 · RARECHEM AL BD 0063 · 3,4,5-TrimethoxybenzyL · Xanthine Impurity 47-13C · 3,4,5-Trimethoxybenzalcohol · 3,4,5-Trimethyxybencylalcohol · 3,4,5-TRIMETHOXYBENZYL ALCOHOL
Identifiers & Physical Properties
| CAS No. | 3840-31-1 |
|---|---|
| Molecular formula | C10H14O4 |
| Average molar mass | 198.22 g/mol |
| Monoisotopic mass | 198.08920893 g/mol |
| SMILES | COc1cc(CO)cc(OC)c1OC |
| InChIKey | QPHLRCUCFDXGLY-UHFFFAOYSA-N |
| PubChem CID | 77449 |
| EC No. | 223-331-4 |
| DTXSID | DTXSID20191742 |
Chemical & Physical Properties
| XLogP | 0.6 |
|---|---|
| Topological polar surface area | 47.9 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 148 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Physical Description | Yellow viscous liquid[Alfa Aesar MSDS] |
| Melting point | 3°C |
| Boiling point | 228 °C25 mm Hg(lit.) |
| Density | 1.233 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.543(lit.) |
| Flash point | >230 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform, Dichloromethane, Ethanol, Ethyl Acetate |
| Physical state | Oil |
| pKa (acidity coefficient) | 13.99±0.10(Predicted) |
| Color | Yellow |
| Specific gravity | 1.20 |
| BRN | 2104523 |
| InChI | 1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3 |
| InChIKey | QPHLRCUCFDXGLY-UHFFFAOYSA-N |
| SMILES | COc1cc(CO)cc(OC)c1OC |
| CAS DataBase Reference | 3840-31-1(CAS DataBase Reference) |
| FDA UNII | MDV94PFP33 |
| NIST Chemistry Reference | Benzenemethanol, 3,4,5-trimethoxy-(3840-31-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Hazard symbols | Xi |
| Safety statements (S) | 23-24/25 |
| Water hazard class (WGK) | 3 |
| Customs code | 2909.30.6000 |
| Hazard class | IRRITANT |
| Storage class | 10 - Combustible liquids |
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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazards summary | May cause irritation[Alfa Aesar MSDS] See 1,2,3-Trimethoxybenzene. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, multi-purpose combination respirator cartridge (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 2909.30.6000 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 23-24/25 |
| Hazard class | IRRITANT |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Present in the leaves of Acer truncatum.