2,6-di-tert-butyl-4-[(dimethylamino)methyl]phenol

• ChemBase ID: 108626
• Molecular Formular: C17H29NO
• Molecular Mass: 263.41826
• Monoisotopic Mass: 263.22491455
• SMILES: CN(C)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
• InChI: InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3
• InChIKey: VMZVBRIIHDRYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[(dimethylamino)methyl]phenol
• IUPAC Traditional name: ethyl 703
• Synonyms: 2,6-Di-tert-butyl-4-(dimethylaminomethyl)phenol; N,N-dimethyl-3,5-di-tert-butyl-4-hydroxybenzylamine; 2,6-DI-tert-BUTYL-4-(DIMETHYLAMINOMETHYL)PHENOL; 2,6-二-叔丁基-4-(二甲氨基甲基)苯酚; 2,6-二-叔-丁基-4-(二甲基氨基甲基)苯酚

Database IDs

• CAS Number: 88-27-7
• EC Number: 201-816-1
• MDL Number: MFCD00026283
• Beilstein Number: 884076
• PubChem SID: 24865853; 162094602
• PubChem CID: 66609

CALCULATED PROPERTIES

• Acid pKa: 10.746511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5593183
• LogD (pH = 7.4): 3.2003558
• Log P: 4.596069
• Molar Refractivity: 83.9134 cm^3
• Polarizability: 32.59972 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 93-94 °C(lit.)
• Boiling Point: 172 °C/30 mmHg(lit.)
• Flash Point: 138°C(280°F)

Safety Information

• RTECS: GO7887000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36; 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: (CH3)2NCH2C6H2[C(CH3)3]2OH

DETAILS

Sigma Aldrich - 413275

Application
Antioxidant
Packaging
1 kg in poly bottle
250 g in poly bottle