CAS 7459-46-3 Triethyl ethane-1,1,2-tricarboxylate (HCID 81961)

Substructure search Find similar structures

Basic information

CAS: 7459-46-3
Standard SMILES: CCOC(=O)CC(C(=O)OCC)C(=O)OCC
InChIKey: TVWZLLYAJDSSCJ-UHFFFAOYSA-N
Molecular formula: C11H18O6
Average molar mass: 246.26 g/mol
Monoisotopic mass: 246.11033829

Names & identifiers

Preferred name: Triethyl ethane-1,1,2-tricarboxylate
IUPAC: triethyl ethane-1,1,2-tricarboxylate
English name: Triethyl 1,1,2-ethanetricarboxylate
Molecular formula: C11H18O6
Molecular weight: 246.26

Names & synonyms

7459-46-3Triethyl ethane-1,1,2-tricarboxylateTriethyl 1,1,2-ethanetricarboxylate1,1,2-Ethanetricarboxylic acid, triethyl esterEINECS 231-235-9AI3-03323DTXSID70225561NSC 78463RefChem:899476DTXCID00148052231-235-9InChI=1/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H

Show more names

TETCLABOTEST-BB LT004526681,1,2-TricarbethoxyethaneTriethyl 1,1,2-ethanetricarbTriethyle1, 1, 2-ethanetricarboxylateDiethyl 2-(Ethoxycarbonyl)butanedioate

1,1,2-triethyl ethane-1,1,2-tricarboxylateMFCD000091542-ethoxycarbonyl-succinic acid diethyl esterTriethyl ethane-1,2,2-tricarboxylateTriethyl ethane tricarboxylate1,1,2-Ethanetricarboxylic Acid 1,1,2-Triethyl EsterNSC-78463Ethane-1,1,2-tricarboxylic acid, triethyl ester

Database identifiers

CAS: 7459-46-3
PubChem CID: 81961
DTXSID: DTXSID70225561

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 17
Formal charge: 0
Complexity: 255

Physicochemical properties

Boiling point: 99 °C/0.5 · 99 °C/0.5 mmHg (lit.)
Density: 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.429(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate
form: Liquid
pka: 11.78 · 11.78±0.59(Predicted)
Specific Gravity: 1.074 · 1.074
color: Clear colorless
BRN: 1796294 · 1796294
Dielectric constant: 6.5 · 6.5(19.0℃)
InChI: InChI=1S/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H3
InChIKey: TVWZLLYAJDSSCJ-UHFFFAOYSA-N
SMILES: C(C(=O)OCC)(C(=O)OCC)CC(=O)OCC
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29420000
Signal word: Danger
Symbol(GHS): GHS06,GHS02
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H301-H226
Precautionary statements: P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P310+P330-P403+P235-P405

Chemistry & industry

Applications · 2 items

DescriptionTriethyl 1,1,2-ethanetricarboxylate is a carboxylic acid ester compound that can be used in nanomaterials, pharmaceutical intermediates, organic synthesis and other fields.

Uses1,1,2-Ethanetricarboxylic Acid 1,1,2-Triethyl Ester is a useful synthetic intermediate. It can be used to prepare Isobutylsuccinic Acid (I780660) which was used to synthesize succinimide derivatives as inhibitors of human leukocyte elastase, cathepsin G and proteinase 3.