1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 129987
• Molecular Formular: C12H20O7
• Molecular Mass: 276.283
• Monoisotopic Mass: 276.12090298
• SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O
• InChI: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
• InChIKey: DOOTYTYQINUNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: triethyl citrate
• Synonyms: Triethyl citrate; Citric acid triethyl ester; Ethyl citrate; E1505; Citric acid ethyl ester; Triethyl citrate; 柠檬酸乙酯; 柠檬酸三乙酯

Database IDs

• CAS Number: 77-93-0
• EC Number: 201-070-7
• MDL Number: MFCD00009201
• Beilstein Number: 1801199
• Merck Index: 142326
• PubChem SID: 162224273; 24901458; 24856620; 24846905
• PubChem CID: 6506
• CHEMBL: 464988
• FEMA ID: 3083
• Wikipedia Title: Triethyl_citrate
• Council of Europe Number: 11762
• Flavis Number: 9.512
• E Number: E1505

CALCULATED PROPERTIES

• Acid pKa: 11.818971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41875172
• LogD (pH = 7.4): 0.41873538
• Log P: 0.18541858
• Molar Refractivity: 64.177 cm^3
• Polarizability: 25.936121 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 65 g/L in water
• Apperance: Oily liquid
• Melting Point: -55 °C; -55°C
• Boiling Point: 126-127°C/1mm; 127 °C at 1 mmHg; 235 °C at 150 mmHg; 235 °C/150 mmHg(lit.)
• Flash Point: 155 °C; 176°C(348°F); 311 °F
• Density: 1.137; 1.137 g/mL at 25 °C; 1.14 g/mL at 25 °C(lit.)
• Refractive Index: 1.4420; n20/D 1.442(lit.); n20/D 1.443
• Vapor Pressure: 1 mmHg ( 107 °C)
• Vapor Density: 9.7 (vs air)
• Organoleptic: plum; sweet; wine-like; wine-like; plum; sweet

Safety Information

• RTECS: GE8050000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (175.300); FDA 21 CFR (175.320); FDA 21 CFR (181.27)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥98.0% (GC); ≥98.0% (HPLC); ≥99%; 99%
• Grade: analytical standard; certified reference material; Halal; Kosher; natural; NI
• Packaging: pkg of 1 g
• Shelf Life: (limited shelf life, expiry date on the label)
• Pharmacopeia Traceability: traceable to USP 1683606
• Linear Formula: HOC(COOC2H5)(CH2COOC2H5)2

DETAILS

Sigma Aldrich - W308307

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 27500

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - W308315

Packaging
1 kg in poly bottle
1 sample in glass bottle
5 kg in poly drum

Sigma Aldrich - 109290

Packaging
1 kg in poly bottle
250 g in poly bottle
5 g in glass bottle

Sigma Aldrich - PHR1153

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.