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Details

Stereochemistry ACHIRAL
Molecular Formula C7H14O2S
Molecular Weight 162.25
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-MERCAPTO-3-METHYL-1-BUTYL ACETATE

SMILES

CC(=O)OCCC(C)(C)S

InChI

InChIKey=HEZWKNVLHZGPOE-UHFFFAOYSA-N
InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C7H14O2S
Molecular Weight 162.25
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Odor detection of mixtures of homologous carboxylic acids and coffee aroma compounds by humans.
2009-11-11
Emergence of novel functions in transcriptional regulators by regression to stem protein types.
2007-08
Effect of pH on the thermal stability of potent roasty odorants, 3-mercapto-3-methylbutyl esters, in coffee drink.
2003-12-31
Identification of odor-active 3-mercapto-3-methylbutyl acetate in volatile fraction of roasted coffee brew isolated by steam distillation under reduced pressure.
2003-05-07
Patents
Substance Class Chemical
Created
by admin
on Mon Mar 31 20:07:21 GMT 2025
Edited
by admin
on Mon Mar 31 20:07:21 GMT 2025
Record UNII
8A69461ME8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-MERCAPTO-3-METHYL-1-BUTYL ACETATE
FHFI  
Systematic Name English
FEMA NO. 4324
Preferred Name English
3-MERCAPTO-3-METHYL-1-BUTYL ACETATE [FHFI]
Common Name English
3-MERCAPTO-3-METHYLBUTYL ACETATE
Systematic Name English
1-BUTANOL, 3-MERCAPTO-3-METHYL-, 1-ACETATE
Common Name English
3-METHYL-3-SULFANYLBUTYL ACETATE
Systematic Name English
Code System Code Type Description
MESH
C474495
Created by admin on Mon Mar 31 20:07:21 GMT 2025 , Edited by admin on Mon Mar 31 20:07:21 GMT 2025
PRIMARY
EPA CompTox
DTXSID50198789
Created by admin on Mon Mar 31 20:07:21 GMT 2025 , Edited by admin on Mon Mar 31 20:07:21 GMT 2025
PRIMARY
CAS
50746-09-3
Created by admin on Mon Mar 31 20:07:21 GMT 2025 , Edited by admin on Mon Mar 31 20:07:21 GMT 2025
PRIMARY
FDA UNII
8A69461ME8
Created by admin on Mon Mar 31 20:07:21 GMT 2025 , Edited by admin on Mon Mar 31 20:07:21 GMT 2025
PRIMARY
PUBCHEM
6420388
Created by admin on Mon Mar 31 20:07:21 GMT 2025 , Edited by admin on Mon Mar 31 20:07:21 GMT 2025
PRIMARY
JECFA MONOGRAPH
1693
Created by admin on Mon Mar 31 20:07:21 GMT 2025 , Edited by admin on Mon Mar 31 20:07:21 GMT 2025
PRIMARY