2,4-di-tert-butyl-6-({[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]imino}methyl)phenol

• ChemBase ID: 137661
• Molecular Formular: C21H35NO2
• Molecular Mass: 333.5081
• Monoisotopic Mass: 333.26677937
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)/C=N/[C@H](CO)C(C)(C)C
• Canonical SMILES: OC[C@H](C(C)(C)C)/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C21H35NO2/c1-19(2,3)15-10-14(12-22-17(13-23)21(7,8)9)18(24)16(11-15)20(4,5)6/h10-12,17,23-24H,13H2,1-9H3/t17-/m1/s1
• InChIKey: QBLAJFNGSINFEB-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-({[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]imino}methyl)phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-({[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]imino}methyl)phenol
• Synonyms: (S)-(-)-2-(3,5-Di-tert-butylsalicylideneamino)-3,3-dimethyl-1-butanol; (S)-(-)-2-(3,5-二叔丁基亚水杨基氨基)-3,3-二甲基-1-丁醇

Database IDs

• CAS Number: 174022-08-3
• MDL Number: MFCD03093880
• PubChem SID: 24874074; 162231923
• PubChem CID: 10895522

CALCULATED PROPERTIES

• Acid pKa: 9.752694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2711906
• LogD (pH = 7.4): 5.6894746
• Log P: 5.700602
• Molar Refractivity: 103.0133 cm^3
• Polarizability: 39.752464 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.)
• Optical Rotation: [α]20/D -43°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H35NO2