4-(hexyloxy)benzaldehyde

• ChemBase ID: 25911
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=Cc1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3
• InChIKey: GWXUVWKBVROFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)benzaldehyde
• IUPAC Traditional name: 4-(hexyloxy)benzaldehyde
• Synonyms: 4-(Hexyloxy)benzaldehyde; 4-(Hexyloxy)benzaldehyde; 4-n-Hexyloxybenzaldehyde; 4-正己氧基苯甲醛

Database IDs

• CAS Number: 5736-94-7
• EC Number: 227-251-0
• MDL Number: MFCD00016615
• Beilstein Number: 1912341
• PubChem SID: 24868450; 160989218
• PubChem CID: 79816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7411132
• LogD (pH = 7.4): 3.7411132
• Log P: 3.7411132
• Molar Refractivity: 62.1808 cm^3
• Polarizability: 23.95105 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-151°C/0.5mm; 154-155 °C/6 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.992; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: 1.5300; n20/D 1.529(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)5OC6H4CHO

DETAILS

Sigma Aldrich - 449067

Packaging
5 mL in glass bottle