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Details

Stereochemistry ACHIRAL
Molecular Formula 2C5H7O3.Ca
Molecular Weight 270.293
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCIUM 3-METHYL-2-OXOBUTYRATE

SMILES

[Ca++].CC(C)C(=O)C([O-])=O.CC(C)C(=O)C([O-])=O

InChI

InChIKey=IMZGMVJQWNJKCI-UHFFFAOYSA-L
InChI=1S/2C5H8O3.Ca/c2*1-3(2)4(6)5(7)8;/h2*3H,1-2H3,(H,7,8);/q;;+2/p-2

HIDE SMILES / InChI
Molecular Formula Ca
Molecular Weight 40.078
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C5H7O3
Molecular Weight 115.1073
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 18:54:14 UTC 2023
Edited
by admin
on Fri Dec 15 18:54:14 UTC 2023
Record UNII
00T4085CBX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM 3-METHYL-2-OXOBUTYRATE
Systematic Name English
.ALPHA.-KETOISOVALERIC ACID CALCIUM SALT
Systematic Name English
BUTANOIC ACID, 3-METHYL-2-OXO-, CALCIUM SALT (2:1)
Systematic Name English
(RS)-3-METHYL-2-OXOBUTYRIC ACID CALCIUM
WHO-DD  
Systematic Name English
CALCIUM .ALPHA.-KETOISOVALERATE
Systematic Name English
.ALPHA.-KETOVALINE CALCIUM SALT
Systematic Name English
BUTANOIC ACID, 3-METHYL-2-OXO-, CALCIUM SALT
Systematic Name English
(RS)-3-Methyl-2-oxobutyric acid calcium [WHO-DD]
Common Name English
Code System Code Type Description
ECHA (EC/EINECS)
257-456-0
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
CAS
51828-94-5
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
EVMPD
SUB194836
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
PUBCHEM
5008781
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
FDA UNII
00T4085CBX
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
SMS_ID
100000088161
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
EPA CompTox
DTXSID60199787
Created by admin on Fri Dec 15 18:54:14 UTC 2023 , Edited by admin on Fri Dec 15 18:54:14 UTC 2023
PRIMARY
Related Record Type Details
Structure of CALCIUM 3-METHYL-2-OXOBUTYRATE DIHYDRATE
SOLVATE->ANHYDROUS
Structure of 3-ETHYL-3-METHYLPYRUVIC ACID
PARENT -> SALT/SOLVATE
Structure of 3-METHYL-2-OXOBUTYRIC ACID
PARENT -> SALT/SOLVATE
NIH
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