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Details

Stereochemistry ACHIRAL
Molecular Formula C6H12O2S
Molecular Weight 148.223
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-MERCAPTO-3-METHYLBUTYL FORMATE

SMILES

CC(C)(S)CCOC=O

InChI

InChIKey=VTAPYUYITKYXJB-UHFFFAOYSA-N
InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C6H12O2S
Molecular Weight 148.223
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

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
Patents
Substance Class Chemical
Created
by admin
on Fri Dec 15 18:38:09 GMT 2023
Edited
by admin
on Fri Dec 15 18:38:09 GMT 2023
Record UNII
52GQ058752
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-MERCAPTO-3-METHYLBUTYL FORMATE
FHFI  
Systematic Name English
FEMA NO. 3855
Code English
3-METHYL-3-THIOBUTYL FORMATE
Common Name English
3-MERCAPTO-3-METHYLBUTYL FORMATE [FHFI]
Common Name English
1-BUTANOL, 3-MERCAPTO-3-METHYL-, 1-FORMATE
Common Name English
Code System Code Type Description
JECFA MONOGRAPH
490
Created by admin on Fri Dec 15 18:38:09 GMT 2023 , Edited by admin on Fri Dec 15 18:38:09 GMT 2023
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EPA CompTox
DTXSID60198790
Created by admin on Fri Dec 15 18:38:09 GMT 2023 , Edited by admin on Fri Dec 15 18:38:09 GMT 2023
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FDA UNII
52GQ058752
Created by admin on Fri Dec 15 18:38:09 GMT 2023 , Edited by admin on Fri Dec 15 18:38:09 GMT 2023
PRIMARY
CAS
50746-10-6
Created by admin on Fri Dec 15 18:38:09 GMT 2023 , Edited by admin on Fri Dec 15 18:38:09 GMT 2023
PRIMARY
PUBCHEM
526487
Created by admin on Fri Dec 15 18:38:09 GMT 2023 , Edited by admin on Fri Dec 15 18:38:09 GMT 2023
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