bis(3,5-di-tert-butyl-4-hydroxybenzaldehyde) hydrate

• ChemBase ID: 90492
• Molecular Formular: C30H46O5
• Molecular Mass: 486.68324
• Monoisotopic Mass: 486.33452457
• SMILES: O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O
• Canonical SMILES: O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O
• InChI: InChI=1S/2C15H22O2.H2O/c2*1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6;/h2*7-9,17H,1-6H3;1H2
• InChIKey: IFSUWDPXRKXDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3,5-di-tert-butyl-4-hydroxybenzaldehyde) hydrate
• IUPAC Traditional name: bis(3,5-di-tert-butyl-4-hydroxybenzaldehyde) hydrate
• Synonyms: 2,6-Bis(tert-butyl)-4-formylphenol hemihydrate; 3,5-Bis(tert-butyl)-4-hydroxybenzaldehyde hemihydrate; 3,5-Di-tert-butyl-4-hydroxybenzaldehyde hemihydrate; 3,5-二叔丁基-4-羟基苯甲醛 半水合物

Database IDs

• CAS Number: 207226-32-2
• EC Number: 216-592-0
• MDL Number: MFCD09842265
• Beilstein Number: 982526
• PubChem SID: 162077292; 24848468
• PubChem CID: 45357804

CALCULATED PROPERTIES

• Acid pKa: 8.5905285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4719453
• LogD (pH = 7.4): 4.4453287
• Log P: 4.4722953
• Molar Refractivity: 71.9547 cm^3
• Polarizability: 27.407011 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189 °C(lit.); 187-189°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: [(CH3)3C]2C6H2(OH)CHO · 1/2H2O

DETAILS

Sigma Aldrich - 140406

Packaging
5, 25, 100 g in glass bottle