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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

Approval Year

PubMed

PubMed

TitleDatePubMed
Effect of pH on the thermal stability of potent roasty odorants, 3-mercapto-3-methylbutyl esters, in coffee drink.
2003 Dec 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 May 7
Emergence of novel functions in transcriptional regulators by regression to stem protein types.
2007 Aug
Odor detection of mixtures of homologous carboxylic acids and coffee aroma compounds by humans.
2009 Nov 11
Patents
Name Type Language
3-MERCAPTO-3-METHYL-1-BUTYL ACETATE
FHFI  
Systematic 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
FEMA NO. 4324
Code English
Code System Code Type Description
MESH
C474495
Created by admin on Fri Dec 15 20:18:56 GMT 2023 , Edited by admin on Fri Dec 15 20:18:56 GMT 2023
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EPA CompTox
DTXSID50198789
Created by admin on Fri Dec 15 20:18:56 GMT 2023 , Edited by admin on Fri Dec 15 20:18:56 GMT 2023
PRIMARY
CAS
50746-09-3
Created by admin on Fri Dec 15 20:18:56 GMT 2023 , Edited by admin on Fri Dec 15 20:18:56 GMT 2023
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FDA UNII
8A69461ME8
Created by admin on Fri Dec 15 20:18:56 GMT 2023 , Edited by admin on Fri Dec 15 20:18:56 GMT 2023
PRIMARY
PUBCHEM
6420388
Created by admin on Fri Dec 15 20:18:56 GMT 2023 , Edited by admin on Fri Dec 15 20:18:56 GMT 2023
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JECFA MONOGRAPH
1693
Created by admin on Fri Dec 15 20:18:56 GMT 2023 , Edited by admin on Fri Dec 15 20:18:56 GMT 2023
PRIMARY