3-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2-bis({[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}methyl)propyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

• ChemBase ID: 147652
• Molecular Formular: C73H108O12
• Molecular Mass: 1177.63142
• Monoisotopic Mass: 1176.7840789
• SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCC(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3
• InChIKey: BGYHLZZASRKEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2-bis({[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}methyl)propyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
• IUPAC Traditional name: irganox 1010
• Synonyms: Pentaerythritol tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate); Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate); Pentaerythritol tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate); 四(3-(3,5-二叔丁基-4-羟基苯基)丙酸)季戊四醇酯; 四(3,5-二叔丁基-4-羟基氢化肉桂酸)季戊四醇酯

Database IDs

• CAS Number: 6683-19-8
• EC Number: 229-722-6
• MDL Number: MFCD00059345
• PubChem SID: 24867702; 162241839
• PubChem CID: 64819

CALCULATED PROPERTIES

• Acid pKa: 10.151947
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 19.28773
• LogD (pH = 7.4): 19.286974
• Log P: 19.287739
• Molar Refractivity: 342.8761 cm^3
• Polarizability: 134.19928 Å^3
• Polar Surface Area: 186.12 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-118 °C (dec.)(lit.)

Safety Information

• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: [HOC6H2[C(CH3)3]2CH2CH2CO2CH2]4C

DETAILS

Sigma Aldrich - 441783

Application
Hindered phenolic antioxidant for polymers
Packaging
100 g in poly bottle