1-(2,6-Dimethoxyphenyl)ethanone

HCID 16267CAS 2040-04-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc(OC)c1C(C)=O
InChIKey: XEUGKOFTNAYMMX-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Overview

2,6-Dimethoxyacetophenone is an aromatic ketone.

Names & identifiers

Preferred name: 1-(2,6-Dimethoxyphenyl)ethanone
IUPAC: 1-(2,6-dimethoxyphenyl)ethanone
English name: 2',6'-Dimethoxyacetophenone
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

2040-04-21-(2,6-DIMETHOXYPHENYL)ETHANONEAcetophenone, 2',6'-dimethoxy-DTXSID10174347RefChem:1053858DTXCID7096838218-034-12',6'-Dimethoxyacetophenone2,6-DimethoxyacetophenoneEthanone, 1-(2,6-dimethoxyphenyl)-1-(2,6-Dimethoxyphenyl)ethan-1-oneMFCD00008729

Show more names

usafk-28012,6-Methoxy Acetophenone2’,6’-dimethoxy-acetophenon2,6-dimethoxybenzenethylone

USAF K-2801EINECS 218-034-1CHEBI:1674291-(2,6-Dimethoxyphenyl)ethanone #BS-3973SY0487234-08-00-01811 (Beilstein Handbook Reference)AB-131/40897142

Database identifiers

CAS: 2040-04-2
PubChem CID: 16267
DTXSID: DTXSID10174347
ChEMBL: CHEMBL3274358
ChEBI: CHEBI:167429
EC Number: 218-034-1
Nikkaji: J55.025F

Properties

Computed structural properties

XLogP: 1.2
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: 167

Physicochemical properties

Melting point: 68 · 68-70 °C(lit.)
Boiling point: 135 · 135-136 °C2 mm Hg(lit.)
Density: 1.1272 · 1.1272 (rough estimate)
refractive index: 1.543 · 1.5430 (estimate)
Flash point: 135 · 135-136°C/2mm
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
color: White to beige
λmax: 265 nm · 265nm(H2O)(lit.)
BRN: 2048976 · 2048976
InChI: 1S/C10H12O3/c1-7(11)10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3
InChIKey: XEUGKOFTNAYMMX-UHFFFAOYSA-N
SMILES: COc1cccc(OC)c1C(C)=O
CAS DataBase Reference: 2040 · 2040-04-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 2 · 2',6'-Dimethoxyacetophenone(2040-04-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 8400000 · AM8400000
HazardClass: IRRITANT
HS Code: 29145000 · 29145000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: AM8400000
hs_code: 29145000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2′,6′-Dimethoxyacetophenone was used in preparation of 4-fluororesorcinol.

General Description2,6-Dihydroxyacetophenone, its mono- and di-methyl ethers are inhibitors of hepatic mixed function oxidases. Metabolism of 2′,6′-dimethoxyacetophenone was studied.