Diisopentyl thiomalate
Basic information
- CAS
68084-03-7- Standard SMILES
CC(C)CCOC(=O)CC(S)C(=O)OCCC(C)C- InChIKey
HHNLQBYPOOATIP-UHFFFAOYSA-N- Molecular formula
- C14H26O4S
- Average molar mass
- 290.42 g/mol
- Monoisotopic mass
- 290.15518048
Overview
Diisopentyl thiomalate is a fatty acid ester.
Names & identifiers
- Preferred name
- Diisopentyl thiomalate
- IUPAC
- bis(3-methylbutyl) 2-sulfanylbutanedioate
- English name
- DI-ISOAMYLTHIOMALATE
- Molecular formula
- C14H26O4S
- Molecular weight
- 290.42
Names & synonyms
Diisopentyl thiomalateDiisoamyl thiomalate68084-03-7Bis(3-methylbutyl) mercaptosuccinateR38N4Y43ECButanedioic acid, mercapto-, bis(3-methylbutyl) esterEINECS 268-416-71,4-BIS(3-METHYLBUTYL) 2-SULFANYLBUTANEDIOATEFEMA NO. 4096Butanedioic acid, 2-mercapto-, 1,4-bis(3-methylbutyl) esterDIISOPENTYL THIOMALATE [FHFI]RefChem:587847
Show more names
DI-ISOAMYLTHIOMALATEDIISOPENTYLTHIOMALATEdi-isoamylthiomalate94%MERCAPTOBUTANEDIOIC ACID BIS(3-METHYLBUTYL)ESTER2-Mercaptobutanedioic acid bis(3-methylbutyl) ester
bis(3-Methylbutyl)mercaptosuccinate268-416-7bis(3-methylbutyl) 2-sulfanylbutanedioatebis(3-methylbutyl) 2-sulfanylsuccinateUNII-R38N4Y43ECSCHEMBL3504802DTXSID90867462CHEBI:174766
Database identifiers
- CAS
68084-03-7- PubChem CID
- 106530
- DTXSID
DTXSID90867462- ChEBI
CHEBI:174766- UNII
- R38N4Y43EC
- EC Number
- 268-416-7
- Nikkaji
- J289.023B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.006-1.013
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point140-150 °C
Refractive Index1.453-1.459
Physical DescriptionColourless to yellow liquid; Fruity, onion odour
Physicochemical properties
- Boiling point
- 140 · 140-150 °C
- Density
- 1.01 · 1.01
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 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 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)
Butanedioic acid, mercapto-, bis(3-methylbutyl) ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- hs_code
- 29171910
- safety_code
- 24/25
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanedioic acid, 2-mercapto-, 1,4-bis(3-methylbutyl) ester: INACTIVE
Additional notes
DefinitionChEBI: Diisopentyl thiomalate is a fatty acid ester.
Suppliers
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Related reactions
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Compound notes
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