4-butoxybenzaldehyde

• ChemBase ID: 25908
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=Cc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C11H14O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,9H,2-3,8H2,1H3
• InChIKey: XHWMNHADTZZHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybenzaldehyde
• IUPAC Traditional name: 4-butoxybenzaldehyde
• Synonyms: 4-n-Butoxybenzaldehyde; 4-Butoxybenzaldehyde; 4-Butoxybenzaldehyde; 4正丁氧基苯甲醛; 4-丁氧基苯甲醛

Database IDs

• CAS Number: 5736-88-9
• EC Number: 227-247-9
• MDL Number: MFCD00003389
• PubChem SID: 160989215; 24854289
• PubChem CID: 79813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.851976
• LogD (pH = 7.4): 2.851976
• Log P: 2.851976
• Molar Refractivity: 52.9788 cm^3
• Polarizability: 20.263056 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 284-286°C; 285 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.031; 1.031 g/mL at 25 °C(lit.)
• Refractive Index: 1.5410; n20/D 1.539(lit.)
• Hydrophobicity(logP): 3.366

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• 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: 95%; 98%
• Linear Formula: CH3(CH2)3OC6H4CHO

DETAILS

Sigma Aldrich - 238082

Packaging
10 g in glass bottle
Legal Information
Darkens in storage with no loss in purity