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Details

Stereochemistry ACHIRAL
Molecular Formula C13H16O4
Molecular Weight 236.2637
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,3-Benzodioxol-5-ylmethyl isovalerate

SMILES

CC(C)CC(=O)OCC1=CC=C2OCOC2=C1

InChI

InChIKey=HETOAXKLYRCONC-UHFFFAOYSA-N
InChI=1S/C13H16O4/c1-9(2)5-13(14)15-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C13H16O4
Molecular Weight 236.2637
Charge 0
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 Tue Apr 01 19:45:10 GMT 2025
Edited
by admin
on Tue Apr 01 19:45:10 GMT 2025
Record UNII
S9DUF9JXW8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,3-Benzodioxol-5-ylmethyl isovalerate
Systematic Name English
NSC-44520
Preferred Name English
1,3-Benzodioxol-5-ylmethyl 3-methylbutanoate
Systematic Name English
Butanoic acid, 3-methyl-, 1,3-benzodioxol-5-ylmethyl ester
Systematic Name English
Code System Code Type Description
ECHA (EC/EINECS)
283-322-6
Created by admin on Tue Apr 01 19:45:10 GMT 2025 , Edited by admin on Tue Apr 01 19:45:10 GMT 2025
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EPA CompTox
DTXSID50233583
Created by admin on Tue Apr 01 19:45:10 GMT 2025 , Edited by admin on Tue Apr 01 19:45:10 GMT 2025
PRIMARY
PUBCHEM
95949
Created by admin on Tue Apr 01 19:45:10 GMT 2025 , Edited by admin on Tue Apr 01 19:45:10 GMT 2025
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NSC
44520
Created by admin on Tue Apr 01 19:45:10 GMT 2025 , Edited by admin on Tue Apr 01 19:45:10 GMT 2025
PRIMARY
CAS
84604-42-2
Created by admin on Tue Apr 01 19:45:10 GMT 2025 , Edited by admin on Tue Apr 01 19:45:10 GMT 2025
PRIMARY
FDA UNII
S9DUF9JXW8
Created by admin on Tue Apr 01 19:45:10 GMT 2025 , Edited by admin on Tue Apr 01 19:45:10 GMT 2025
PRIMARY