octyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 106937
• Molecular Formular: C15H22O5
• Molecular Mass: 282.33218
• Monoisotopic Mass: 282.1467238
• SMILES: CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: CCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
• InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: octyl gallate
• Synonyms: OCTYLGALLATE; Octyl gallate; Gallic acid n-octyl ester; n-Octyl 3,4,5-trihydroxybenzoate; n-Octyl gallate; Octyl 3,4,5-trihydroxybenzoate; E311; Octyl gallate; 没食子酸辛酯; 没食子酸正辛酯

Database IDs

• CAS Number: 1034-01-1
• EC Number: 213-853-0
• MDL Number: MFCD00002197
• Beilstein Number: 2132305
• PubChem SID: 24872233; 162090114
• PubChem CID: 61253
• CHEMBL: 277346
• Wikipedia Title: Octyl_gallate

CALCULATED PROPERTIES

• Acid pKa: 8.109859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1671443
• LogD (pH = 7.4): 4.091495
• Log P: 4.1682005
• Molar Refractivity: 76.3036 cm^3
• Polarizability: 29.482222 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White solid
• Melting Point: 101-103 °C; 101-104 °C(lit.); 96-102°C; 98-101 °C

Safety Information

• RTECS: LW8225000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-43; R:22-43
• Safety Statements: 2-24-37; 24-37; S:24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P301+P312-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 98%; 98+%
• Linear Formula: 3,4,5-(HO)3C6H2CO2(CH2)7CH3

DETAILS

MP Biomedicals - 05201958

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 289620

Packaging
25 g in glass bottle

Sigma Aldrich - 48700

Packaging
50, 250 g in poly bottle