U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C9H14O4
Molecular Weight 186.2051
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SEC-BUTYL ITACONATE

SMILES

CCC(C)OC(=O)C(=C)CC(O)=O

InChI

InChIKey=SKQYQZAJMXQLCP-UHFFFAOYSA-N
InChI=1S/C9H14O4/c1-4-7(3)13-9(12)6(2)5-8(10)11/h7H,2,4-5H2,1,3H3,(H,10,11)

HIDE SMILES / InChI

Molecular Formula C9H14O4
Molecular Weight 186.2051
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:42:34 GMT 2023
Edited
by admin
on Sat Dec 16 09:42:34 GMT 2023
Record UNII
0KIK2U358Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SEC-BUTYL ITACONATE
Systematic Name English
BUTANEDIOIC ACID, 2-METHYLENE-, 1-(1-METHYLPROPYL) ESTER
Systematic Name English
Code System Code Type Description
FDA UNII
0KIK2U358Y
Created by admin on Sat Dec 16 09:42:34 GMT 2023 , Edited by admin on Sat Dec 16 09:42:34 GMT 2023
PRIMARY
CAS
56525-13-4
Created by admin on Sat Dec 16 09:42:34 GMT 2023 , Edited by admin on Sat Dec 16 09:42:34 GMT 2023
PRIMARY
PUBCHEM
17856349
Created by admin on Sat Dec 16 09:42:34 GMT 2023 , Edited by admin on Sat Dec 16 09:42:34 GMT 2023
PRIMARY