CAS 4925-88-6 2,5-Dimethoxy-4-methylbenzaldehyde (HCID 602019)

Substructure search Find similar structures

Basic information

CAS: 4925-88-6
Standard SMILES: COc1cc(C=O)c(OC)cc1C
InChIKey: LRSRTWLEJBIAIT-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: 2,5-Dimethoxy-4-methylbenzaldehyde
IUPAC: 2,5-dimethoxy-4-methylbenzaldehyde
English name: 2,5-Dimethoxy-4-methylbenzaldehyde
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

2,5-Dimethoxy-4-methylbenzaldehyde4925-88-62,5-Dimethoxy-p-tolualdehydeBenzaldehyde, 2,5-dimethoxy-4-methyl-4-Methyl-2,5-dimethoxybenzaldehyde238B3L4AUKp-Tolualdehyde, 2,5-dimethoxy-UNII-238B3L4AUKDTXSID503451302,5-Dimethoxy-4-methylbenzaldehyde [WHO-DD]RefChem:82896DTXCID00296204

Show more names

5-DIMETHOXY-4-METHYLBENZALDEHYDE2,5-Dimethoxy-4-methylbenzaldehyde,97%2,5-dimethoxy-4-methylbenzenemethylaldehyde

847-780-6LRSRTWLEJBIAIT-UHFFFAOYSA-N2,5-Dimethoxy-4-methyl-benzaldehydeMFCD022531922,5-Dimethoxy-4-methylbenzaldehyde #CS-0153524EN300-174985Q27253728

Database identifiers

CAS: 4925-88-6
PubChem CID: 602019
DTXSID: DTXSID50345130
UNII: 238B3L4AUK
EC Number: 847-780-6
Nikkaji: J590.653I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 82 · 82-86℃
Boiling point: 102 °C · 102 °C(Press: 0.1 Torr)
Density: 1.089 · 1.089±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Dichloromethane, DMSO, Methanol
form: Solid
color: Off-white
Water Solubility: Soluble in dichloromethane, dimethyl sulfoxide and methanol. Slightly soluble in water.
InChI: InChI=1S/C10H12O3/c1-7-4-10(13-3)8(6-11)5-9(7)12-2/h4-6H,1-3H3
InChIKey: LRSRTWLEJBIAIT-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(C)C=C1OC
FDA UNII: 238 B3L4AUK · 238B3L4AUK
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.