4-propoxybenzaldehyde

• ChemBase ID: 35529
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=Cc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3
• InChIKey: FGXZWMCBNMMYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxybenzaldehyde
• IUPAC Traditional name: benzaldehyde, 4-propoxy-
• Synonyms: 4-Propoxybenzaldehyde; 4-n-Propoxybenzaldehyde; 4-Propoxybenzaldehyde; 4-丙氧基苯甲醛; 4-正丙氧基苯甲醛

Database IDs

• CAS Number: 5736-85-6
• EC Number: 000-000-0
• MDL Number: MFCD00014134
• Beilstein Number: 743408
• PubChem SID: 24860159; 160998836
• PubChem CID: 79812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4074073
• LogD (pH = 7.4): 2.4074073
• Log P: 2.4074073
• Molar Refractivity: 48.3778 cm^3
• Polarizability: 18.41989 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130 °C/10 mmHg(lit.); 129-130°C/9mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.039; 1.039 g/mL at 25 °C(lit.)
• Refractive Index: 1.5460; n20/D 1.546(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: CU7700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/38
• Safety Statements: 23-26-36/37; 26-27-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2CH2OC6H4CHO

DETAILS

Sigma Aldrich - 333638

Packaging
5, 25 g in glass bottle