Basic information
- CAS
50746-10-6- Standard SMILES
CC(C)(S)CCOC=O- InChIKey
VTAPYUYITKYXJB-UHFFFAOYSA-N- Molecular formula
- C6H12O2S
- Average molar mass
- 148.23 g/mol
- Monoisotopic mass
- 148.05580079
Overview
3-Mercapto-3-methylbutyl formate is a carboxylic ester.
Names & identifiers
- Preferred name
- 3-Mercapto-3-methylbutyl formate
- IUPAC
- (3-methyl-3-sulfanylbutyl) formate
- English name
- 3-Mercapto-3-methyl-1-butyl-1-formate
- Molecular formula
- C6H12O2S
- Molecular weight
- 148.22
Names & synonyms
3-Mercapto-3-methylbutyl formate50746-10-63-Methyl-3-sulfanylbutyl formate3-mercapto-3-methylbutylformate3-Mercapto-3-methylbutyl formate (ester)UNII-52GQ05875252GQ058752FEMA NO. 3855Formic acid 3-mercapto-3-methyl-butyl ester1-Butanol, 3-mercapto-3-methyl-, 1-formateFEMA 3855DTXSID60198790
Show more names
3-METHYL-3-MERCAPTOBUTYLFORMATE3-Mercapto-3-methyl-1-butylformate3-Sulfanyl-3-methyl-1-butyl-1-formate3-Mercapto-3-methyl-1-butyl-1-formate3-Mercapto-3-Methyl-1-butanol 1-ForMate3-Mercapto-3-Methyl-1- butyl forMate - d6
3-METHYL-3-THIOBUTYL FORMATE3-MERCAPTO-3-METHYLBUTYL FORMATE [FHFI]RefChem:94541DTXCID201212813-Methyl-3-sulphanylbutyl formate3-Mercapto-3-methylbutyl formic acid3-Methyl-3-sulfanylbutyl formic acid3-Methyl-3-sulphanylbutyl formic acid
Database identifiers
- CAS
50746-10-6
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 91.1
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Mercapto-3-methylbutyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.03
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water at 1000 mg/L, white petrolatum 250 g/kg at 20oC, acetone and 95% ethanol at 20oC
(in ethanol)
Boiling Point
181.00 °C. @ 760.00 mm Hg
181 °C
Refractive Index1.462-1.472
Physical Descriptioncolourless liquid
Physicochemical properties
- Boiling point
- 196 ℃ · 196℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Butanol, 3-mercapto-3-methyl-, 1-formate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H413-H372
- Precautionary statements
- P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in coffee.
Uses3-Mercapto-3-methylbutyl formate is one of the major odor-active thiol in pan-roasted white sesame seeds.
Upstream & downstream products
Upstream raw materials
Suppliers34 total
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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