1,2,3-tributyl 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 112239
• Molecular Formular: C18H32O7
• Molecular Mass: 360.44248
• Monoisotopic Mass: 360.21480336
• SMILES: CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)C(CC(=O)OCCCC)(CC(=O)OCCCC)O
• InChI: InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
• InChIKey: ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-tributyl 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: butyl citrate
• Synonyms: TRI-n-BUTYL CITRATE; Citric acid tri-n-butyl ester; Tri-n-butyl citrate; Tributyl citrate; Tributyl citrate; 柠檬酸三正丁基酯; 柠檬酸三丁酯

Database IDs

• CAS Number: 77-94-1
• EC Number: 201-071-2
• MDL Number: MFCD00027217
• Beilstein Number: 1806072
• Merck Index: 141564
• PubChem SID: 24856617; 162097222
• PubChem CID: 6507

CALCULATED PROPERTIES

• Acid pKa: 11.81889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.320025
• LogD (pH = 7.4): 3.3200085
• Log P: 3.0866919
• Molar Refractivity: 91.552 cm^3
• Polarizability: 36.879593 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C; -20°C
• Boiling Point: 185°C; 325°C
• Flash Point: 157°C(315°F)
• Density: 1.040; 1.043 g/mL at 20 °C(lit.)
• Refractive Index: 1.4440; n20/D 1.445

Safety Information

• RTECS: TZ8608000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 99%
• Grade: certified reference material
• Packaging: pkg of 1 g
• Pharmacopeia Traceability: traceable to USP 1680608
• Empirical Formula (Hill Notation): C18H32O7

DETAILS

MP Biomedicals - 05223100

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 27497

Packaging
100 mL in glass bottle

Sigma Aldrich - PHR1154

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.