4-methylbenzaldehyde

• ChemBase ID: 90685
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: O=Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)C
• InChI: InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
• InChIKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzaldehyde
• IUPAC Traditional name: P-tolualdehyde
• Synonyms: 4-Formyltoluene; p-Tolualdehyde; 4-Methylbenzaldehyde 97%; p-Tolualdehyde; p-tolylaldehyde; 4-Methylbenzaldehyde; 4-Methylbenzaldehyde; p-Tolualdehyde; 4-甲基苯甲醛; 对甲基苯甲醛

Database IDs

• CAS Number: 104-87-0
• EC Number: 203-246-9
• MDL Number: MFCD00006954
• Beilstein Number: 385772
• PubChem SID: 24901194; 162077440; 24889286; 24900149
• PubChem CID: 7725
• CHEBI ID: 28617
• CHEMBL: 190927
• Chemspider ID: 13865424
• FEMA ID: 3068
• KEGG ID: C06758
• Unique Ingredient Identifier: GAX22QZ28Q
• Wikipedia Title: 4-Methylbenzaldehyde
• Council of Europe Number: 115
• Flavis Number: 5.029

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1991696
• LogD (pH = 7.4): 2.1991696
• Log P: 2.1991696
• Molar Refractivity: 37.6832 cm^3
• Polarizability: 13.994173 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: -6°C; -6.00 °C; -6°C
• Boiling Point: 204°C; 204°C; 204-205 °C; 204-205 °C(lit.); 82-85 °C/11 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C; 80°C; 80°C(176°F)
• Density: 1.018; 1.019 g/mL (25 °C); 1.019 g/mL at 25 °C(lit.)
• Refractive Index: 1.545 (20 °C); 1.5460; n20/D 1.545; n20/D 1.545(lit.)
• Organoleptic: cherry

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• RTECS: CU7034500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (GC); ≥97%; 97%; 98%
• Grade: Halal; Kosher; NI; purum
• Impurities: ≤2% p-toluylic acid
• Linear Formula: CH3C6H4CHO

DETAILS

Sigma Aldrich - T35602

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W306800

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum