Tributyl citrate - for synthesis , CAS No.77-94-1

CAS: 77-94-1 Cat. No.: T485771 Molecular Weight: 360.44 Beilstein Registry Number: 1806072 EC Number: 201-071-2 PubChem CID: 6507

GRADE & PURITY for Synthesis

Synonyms

Citroflex c 4 | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester | Tributyl 2-Hydroxypropane-1,2,3-tricarboxylate (Tributyl Citrate) | ?Tributyl citrate | InChI=1/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,

Storage

Room temperature

Shipped In

Normal

Overview

Description

We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Green Chemistry. This product can replace highly toxic diluents in membrane preparation and thus aligns with "Less Hazardous Chemical Syntheses".Click herefor more information.

Specifications

Synonyms

Citroflex c 4 | 1, 2, 3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester | Tributyl 2-Hydroxypropane-1, 2, 3-tricarboxylate (Tributyl Citrate) | ?Tributyl citrate | InChI=1/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,

Specifications & Purity

for synthesis

Storage

Room temperature

Shipped In

Normal

Grade

for Synthesis

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
• IUPAC Name: tributyl 2-hydroxypropane-1,2,3-tricarboxylate
• InChIKey: ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
• WGK Germany: 1
• RTECS: TZ8608000
• PubChem CID: 6507
• Molecular Weight: 360.44
• Beilstein: 1806072
• Reaxy-Rn: 1806072

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Fatty acid esters Tertiary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Tertiary alcohol - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.443-1.446
• Flash Point(°C): 157℃
• Boil Point(°C): 233 °C/22 mmHg
• Melt Point(°C): -20°C
• Molecular Weight: 360.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 17
• Exact Mass: 360.215 Da
• Monoisotopic Mass: 360.215 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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