1-(2,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 139437
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCC(=O)c1ccc(cc1OC)OC
• Canonical SMILES: CCC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C11H14O3/c1-4-10(12)9-6-5-8(13-2)7-11(9)14-3/h5-7H,4H2,1-3H3
• InChIKey: MIAQBCIDZSELDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)propan-1-one
• Synonyms: 2′,4′-Dimethoxypropiophenone; 2′,4′-二甲氧基苯丙酮

Database IDs

• CAS Number: 831-00-5
• EC Number: 212-601-7
• MDL Number: MFCD00027012
• PubChem SID: 24881372; 162233685
• PubChem CID: 70020

CALCULATED PROPERTIES

• Acid pKa: 16.400187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9160867
• LogD (pH = 7.4): 1.9160867
• Log P: 1.9160867
• Molar Refractivity: 54.0141 cm^3
• Polarizability: 20.941753 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (H3CO)2C6H3COCH2CH3

DETAILS

Sigma Aldrich - 592137

Packaging
5 g in glass bottle