2,4-dimethylbenzaldehyde

• ChemBase ID: 139996
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: Cc1ccc(c(c1)C)C=O
• Canonical SMILES: O=Cc1ccc(cc1C)C
• InChI: InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
• InChIKey: GISVICWQYMUPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzaldehyde
• IUPAC Traditional name: 2,4-dimethylbenzaldehyde
• Synonyms: 2,4-Dimethylbenzaldehyde; 2,4-Dimethylbenzaldehyde; 2,4-二甲基苯甲醛

Database IDs

• CAS Number: 15764-16-6
• EC Number: 239-856-7
• MDL Number: MFCD00003340
• PubChem SID: 24849084; 162234241; 24901698
• PubChem CID: 61814
• FEMA ID: 3427
• Flavis Number: 5.11

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.712591
• LogD (pH = 7.4): 2.712591
• Log P: 2.712591
• Molar Refractivity: 42.7244 cm^3
• Polarizability: 15.761143 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -9 °C(lit.); -9°C
• Boiling Point: 102-103 °C/14 mmHg(lit.); 215-216°C
• Flash Point: 192.2 °F; 88°C(190°F); 89 °C
• Density: 0.962 g/mL at 25 °C(lit.); 1.02
• Refractive Index: 1.5490; n20/D 1.549(lit.)
• Organoleptic: almond; cherry; spicy; sweet

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-52/53
• Safety Statements: 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H315-H318-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P280-P305 + P351 + P338

Product Information

• Purity: ≥90%; 90%; 90+%; 95+%
• Grade: NI; technical grade
• Linear Formula: (CH3)2C6H3CHO

DETAILS

Sigma Aldrich - W342718

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 151041

Packaging
5, 25 g in glass bottle