2-Propanone, 1-(3,4-dimethoxyphenyl)-

HCID 69896CAS 776-99-8

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Basic information

Standard SMILES: COc1ccc(CC(C)=O)cc1OC
InChIKey: UMYZWICEDUEWIM-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.0942943

Names & identifiers

Preferred name: 2-Propanone, 1-(3,4-dimethoxyphenyl)-
IUPAC: 1-(3,4-dimethoxyphenyl)propan-2-one
English name: 3,4-Dimethoxyphenylacetone
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

3,4-Dimethoxyphenylacetone776-99-8(3,4-Dimethoxyphenyl)acetoneVeratryl acetone1-(3,4-Dimethoxyphenyl)-2-propanoneVeratryl-2-propanone1-(3,4-Dimethoxyphenyl)acetone3,4-Dimethoxybenzyl methyl ketone2-Propanone, 1-(3,4-dimethoxyphenyl)-DM28QN9QDYEINECS 212-285-0NSC 16700

Show more names

VeratoneVeratrum ketoneWeratoneCucurbitoneMETHYL VERATRYL KETONEVeratryl methyl ketoneRanitidine Impurity 324-DiMethoxyphenyl)acetone

BRN 1107410NSC-16700DTXSID002282674-08-00-01844 (Beilstein Handbook Reference)RefChem:478554DTXCID20150758212-285-01-(3,4-dimethoxyphenyl)propan-2-one

Database identifiers

CAS: 776-99-8
PubChem CID: 69896
DTXSID: DTXSID00228267
ChEMBL: CHEMBL1163509
UNII: DM28QN9QDY
EC Number: 212-285-0
Nikkaji: J41.172H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 136 · 136-139 °C
Boiling point: 154 · 154-158 °C (12 mmHg)
Density: 1.115 g/mL · 1.115 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5358(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: clear liquid
color: Light yellow to Yellow to Orange
Water Solubility: Insoluble in water.
BRN: 1107410 · 1107410
InChI: InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3
InChIKey: UMYZWICEDUEWIM-UHFFFAOYSA-N
SMILES: C(C1=CC=C(OC)C(OC)=C1)C(=O)C
CAS DataBase Reference: 776 · 776-99-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 28 QN9QDY · DM28QN9QDY
NIST Chemistry Reference: 3 · 3,4-Dimethoxyphenylacetone(776-99-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
RTECS: 1795500 · UC1795500
HS Code: 29145090 · 29145090

Safety & regulation

Safety data

wgk: 3
rtecs: UC1795500
hs_code: 29145090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3,4-Dimethoxyphenylacetone was used as starting material in the synthesis of α-methyl-dopa, an important nonproteogenic α-amino acid for pharmaceutical applications. 3,4-Dimethoxyphenylacetone undergoes asymmetric amination catalyzed by Brevibacterium linens IFO 12141 strain to yield corresponding optically active amine