2-methoxy-5-(propan-2-yl)benzaldehyde

• ChemBase ID: 15447
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(cc(ccc1OC)C(C)C)C=O
• Canonical SMILES: O=Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C11H14O2/c1-8(2)9-4-5-11(13-3)10(6-9)7-12/h4-8H,1-3H3
• InChIKey: FPZHOBMVPBJNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(propan-2-yl)benzaldehyde
• IUPAC Traditional name: 5-isopropyl-2-methoxybenzaldehyde
• Synonyms: 5-Isopropyl-2-methoxybenzaldehyde; 5-Isopropyl-2-methoxybenzaldehyde; 5-异丙基-2-甲氧基苯甲醛

Database IDs

• CAS Number: 85902-68-7
• EC Number: 000-000-0
• MDL Number: MFCD03095324
• Beilstein Number: 5923572
• PubChem SID: 160978754
• PubChem CID: 7009502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.773086
• LogD (pH = 7.4): 2.773086
• Log P: 2.773086
• Molar Refractivity: 53.296 cm^3
• Polarizability: 20.185658 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/1mm
• Refractive Index: 1.5390

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%