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

Details

Stereochemistry RACEMIC
Molecular Formula C14H22O2
Molecular Weight 222.3233
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-2H-PYRAN-2-ONE

SMILES

CC(CC1=CC(C)=CC(=O)O1)CC(C)(C)C

InChI

InChIKey=LMCDKONPVQNISE-UHFFFAOYSA-N
InChI=1S/C14H22O2/c1-10-6-12(16-13(15)8-10)7-11(2)9-14(3,4)5/h6,8,11H,7,9H2,1-5H3

HIDE SMILES / InChI

Molecular Formula C14H22O2
Molecular Weight 222.3233
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Patents
Substance Class Chemical
Created
by admin
on Mon Mar 31 23:26:53 GMT 2025
Edited
by admin
on Mon Mar 31 23:26:53 GMT 2025
Record UNII
65V4CH23S0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-2H-PYRAN-2-ONE
Systematic Name English
PIROCTONE RELATED COMPOUND B
USP-RS  
Preferred Name English
PIROCTONE RELATED COMPOUND B [USP-RS]
Common Name English
2H-PYRAN-2-ONE, 4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-
Systematic Name English
PIROCTONE RELATED COMPOUND B [USP IMPURITY]
Common Name English
(±)-4-METHYL-6-(2,4,4-TRIMETHYLPENTYL)-2H-PYRAN-2-ONE
Systematic Name English
Code System Code Type Description
FDA UNII
65V4CH23S0
Created by admin on Mon Mar 31 23:26:53 GMT 2025 , Edited by admin on Mon Mar 31 23:26:53 GMT 2025
PRIMARY
CAS
50650-75-4
Created by admin on Mon Mar 31 23:26:53 GMT 2025 , Edited by admin on Mon Mar 31 23:26:53 GMT 2025
PRIMARY
RS_ITEM_NUM
1544428
Created by admin on Mon Mar 31 23:26:53 GMT 2025 , Edited by admin on Mon Mar 31 23:26:53 GMT 2025
PRIMARY
EPA CompTox
DTXSID101233855
Created by admin on Mon Mar 31 23:26:53 GMT 2025 , Edited by admin on Mon Mar 31 23:26:53 GMT 2025
PRIMARY
PUBCHEM
18970429
Created by admin on Mon Mar 31 23:26:53 GMT 2025 , Edited by admin on Mon Mar 31 23:26:53 GMT 2025
PRIMARY