TRIETHYL ACONITATE, (E)-

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C12H18O6
Molecular Weight	258.2677
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of TRIETHYL ACONITATE, (E)-

Structure Search

SMILES

CCOC(=O)C\C(=C/C(=O)OCC)C(=O)OCC

InChI

InChIKey=IDDWGDKSBYYEPL-VQHVLOKHSA-N

InChI=1S/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7+

HIDE SMILES / InChI

Molecular Formula	C12H18O6
Molecular Weight	258.2677
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 19:57:57 GMT 2025` Edited by `admin` on `Mon Mar 31 19:57:57 GMT 2025`
Record UNII	9FN3NB8IJL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TRIETHYL ACONITATE, (E)-

Systematic Name

English

FEMA NO. 2417, TRI ESTER, E-

Preferred Name

English

NSC-3885

Code

English

1-PROPENE-1,2,3-TRICARBOXYLIC ACID, TRIETHYL ESTER, (E)-

Common Name

English

TRIETHYL (E)-PROP-1-ENE-1,2,3-TRICARBOXYLATE

Systematic Name

English

Code System Code Type Description

RS_ITEM_NUM

1683537

Created by admin on Mon Mar 31 19:57:57 GMT 2025 , Edited by admin on Mon Mar 31 19:57:57 GMT 2025

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EPA CompTox

DTXSID901200171

Created by admin on Mon Mar 31 19:57:57 GMT 2025 , Edited by admin on Mon Mar 31 19:57:57 GMT 2025

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CAS

68077-28-1

Created by admin on Mon Mar 31 19:57:57 GMT 2025 , Edited by admin on Mon Mar 31 19:57:57 GMT 2025

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NSC

3885

Created by admin on Mon Mar 31 19:57:57 GMT 2025 , Edited by admin on Mon Mar 31 19:57:57 GMT 2025

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FDA UNII

9FN3NB8IJL

Created by admin on Mon Mar 31 19:57:57 GMT 2025 , Edited by admin on Mon Mar 31 19:57:57 GMT 2025

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PUBCHEM

6504629

Created by admin on Mon Mar 31 19:57:57 GMT 2025 , Edited by admin on Mon Mar 31 19:57:57 GMT 2025

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