2,4-dimethoxy-3-methylbenzaldehyde

• ChemBase ID: 146106
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Cc1c(ccc(c1OC)C=O)OC
• Canonical SMILES: COc1c(C=O)ccc(c1C)OC
• InChI: InChI=1S/C10H12O3/c1-7-9(12-2)5-4-8(6-11)10(7)13-3/h4-6H,1-3H3
• InChIKey: UOKAZUWUHOBBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-3-methylbenzaldehyde
• IUPAC Traditional name: 2,4-dimethoxy-3-methylbenzaldehyde
• Synonyms: 2,4-Dimethoxy-3-methylbenzaldehyde; 2,4-Dimethoxy-3-methylbenzaldehyde; 2,4-二甲氧基-3-甲基苯甲醛

Database IDs

• CAS Number: 7149-92-0
• MDL Number: MFCD00011489
• PubChem SID: 24857847; 162240305
• PubChem CID: 251693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.883827
• LogD (pH = 7.4): 1.883827
• Log P: 1.883827
• Molar Refractivity: 50.6096 cm^3
• Polarizability: 19.030704 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 99%
• Linear Formula: CH3C6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 296279

Packaging
5, 25 g in glass bottle