octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

• ChemBase ID: 145711
• Molecular Formular: C35H62O3
• Molecular Mass: 530.86498
• Monoisotopic Mass: 530.46989584
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
• InChIKey: SSDSCDGVMJFTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
• IUPAC Traditional name: octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
• Synonyms: Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; 3-(3,5-二叔丁基-4-羟基苯基)丙酸正十八烷醇酯

Database IDs

• CAS Number: 2082-79-3
• EC Number: 218-216-0
• MDL Number: MFCD00017498
• PubChem SID: 162239914; 24862391
• PubChem CID: 16386

CALCULATED PROPERTIES

• Acid pKa: 10.754007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 12.535862
• LogD (pH = 7.4): 12.535673
• Log P: 12.535865
• Molar Refractivity: 164.336 cm^3
• Polarizability: 65.00141 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-52 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95+%; 97%; 99%
• Linear Formula: [(CH3)3C]2C6H2(OH)CH2CH2CO2(CH2)17CH3

DETAILS

Sigma Aldrich - 367079

Packaging
100 g in poly bottle