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Details

Stereochemistry RACEMIC
Molecular Formula C13H18O3
Molecular Weight 222.2802
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISOAMYL MANDELATE

SMILES

CC(C)CCOC(=O)C(O)C1=CC=CC=C1

InChI

InChIKey=KQQXUARABJGCMS-UHFFFAOYSA-N
InChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C13H18O3
Molecular Weight 222.2802
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Patents

Patents

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:30:58 GMT 2025
Edited
by admin
on Mon Mar 31 23:30:58 GMT 2025
Record UNII
MCC49E3509
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISOAMYL MANDELATE
Common Name English
MANDELIC ACID ISOAMYL ESTER
MI  
Preferred Name English
MANDELIC ACID, ISOPENTYL ESTER
Systematic Name English
SPASMOL
Brand Name English
VERMIPARIN
Brand Name English
ATRACTYL
Brand Name English
DL-MANDELIC ACID ISOAMYL ESTER
Common Name English
ISOPENTYL ALCOHOL, MANDELATE
Common Name English
NSC-6631
Code English
SPASMOSTENYL
Brand Name English
MANDAVERM
Brand Name English
MANDELIC ACID ISOAMYL ESTER [MI]
Common Name English
Code System Code Type Description
PUBCHEM
95396
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY
MERCK INDEX
m7052
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY Merck Index
EPA CompTox
DTXSID60871915
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY
NSC
6631
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY
CAS
5421-04-5
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY
ECHA (EC/EINECS)
226-535-1
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY
CAS
95360-05-7
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
SUPERSEDED
FDA UNII
MCC49E3509
Created by admin on Mon Mar 31 23:30:58 GMT 2025 , Edited by admin on Mon Mar 31 23:30:58 GMT 2025
PRIMARY