5-tert-butyl-2-methoxybenzaldehyde

• ChemBase ID: 15446
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(cc(C(C)(C)C)ccc1OC)C=O
• Canonical SMILES: O=Cc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C12H16O2/c1-12(2,3)10-5-6-11(14-4)9(7-10)8-13/h5-8H,1-4H3
• InChIKey: OBYAZZBWVOYPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-tert-butyl-2-methoxybenzaldehyde
• Synonyms: 5-(Tert-butyl)-2-methoxybenzenecarbaldehyde; 4-(tert-Butyl)-2-formylanisole; 5-(tert-Butyl)-o-anisaldehyde; 5-(tert-Butyl)-2-methoxybenzaldehyde

Database IDs

• CAS Number: 85943-26-6
• MDL Number: MFCD06246086
• PubChem SID: 160978753
• PubChem CID: 6490877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0731332
• LogD (pH = 7.4): 3.0731332
• Log P: 3.0731332
• Molar Refractivity: 57.7711 cm^3
• Polarizability: 22.028322 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%