4-(tert-butoxy)benzaldehyde

• ChemBase ID: 152231
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)(C)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
• InChIKey: VWSFZYXXQDKXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)benzaldehyde
• IUPAC Traditional name: 4-(tert-butoxy)benzaldehyde
• Synonyms: 4-(tert-Butyloxy)benzaldehyde; 4-tert-Butoxybenzaldehyde; 4-(叔丁氧基)苯甲醛; 4-叔-氧基苯甲醛

Database IDs

• CAS Number: 57699-45-3
• EC Number: 260-909-5
• MDL Number: MFCD00040800
• Beilstein Number: 5499455
• PubChem SID: 24887952; 162246376
• PubChem CID: 93774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5820365
• LogD (pH = 7.4): 2.5820365
• Log P: 2.5820365
• Molar Refractivity: 52.9108 cm^3
• Polarizability: 20.262753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear yellow-green liquid
• Boiling Point: 87-92°C/1.5mm
• Density: 1.023; 1.023 g/mL at 20 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.534

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >97.0%; 98%
• Impurities: ≤2% free acid
• Empirical Formula (Hill Notation): C11H14O2

DETAILS

Sigma Aldrich - 82164

Packaging
5 g in poly bottle