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Details

Stereochemistry ACHIRAL
Molecular Formula C12H13O4.Na
Molecular Weight 244.219
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Sodium isobutyl phthalate

SMILES

[Na+].CC(C)COC(=O)C1=CC=CC=C1C([O-])=O

InChI

InChIKey=REWQYEQHPFDJHO-UHFFFAOYSA-M
InChI=1S/C12H14O4.Na/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14;/h3-6,8H,7H2,1-2H3,(H,13,14);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C12H13O4
Molecular Weight 221.2292
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:57:34 GMT 2023
Edited
by admin
on Sat Dec 16 11:57:34 GMT 2023
Record UNII
FZE35P8CV4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Sodium isobutyl phthalate
Systematic Name English
1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) ester, sodium salt
Systematic Name English
Code System Code Type Description
FDA UNII
FZE35P8CV4
Created by admin on Sat Dec 16 11:57:34 GMT 2023 , Edited by admin on Sat Dec 16 11:57:34 GMT 2023
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PUBCHEM
23662570
Created by admin on Sat Dec 16 11:57:34 GMT 2023 , Edited by admin on Sat Dec 16 11:57:34 GMT 2023
PRIMARY
CAS
93762-14-2
Created by admin on Sat Dec 16 11:57:34 GMT 2023 , Edited by admin on Sat Dec 16 11:57:34 GMT 2023
PRIMARY
EPA CompTox
DTXSID80239573
Created by admin on Sat Dec 16 11:57:34 GMT 2023 , Edited by admin on Sat Dec 16 11:57:34 GMT 2023
PRIMARY
ECHA (EC/EINECS)
297-728-6
Created by admin on Sat Dec 16 11:57:34 GMT 2023 , Edited by admin on Sat Dec 16 11:57:34 GMT 2023
PRIMARY