Butanedioic acid, 2-[(carboxymethyl)thio]-
Basic information
- CAS
99-68-3- Standard SMILES
O=C(O)CSC(CC(=O)O)C(=O)O- InChIKey
JPHVSDWIWBDHOC-UHFFFAOYSA-N- Molecular formula
- C6H8O6S
- Average molar mass
- 208.19 g/mol
- Monoisotopic mass
- 208.00415898
Names & identifiers
- Preferred name
- Butanedioic acid, 2-[(carboxymethyl)thio]-
- IUPAC
- 2-(carboxymethylsulfanyl)butanedioic acid
- English name
- Carboxymethylmercaptosuccinic acid
- Molecular formula
- C6H8O6S
- Molecular weight
- 208.19
Names & synonyms
Butanedioic acid, [(carboxymethyl)thio]-(Carboxymethylthio)succinic acidNSC 59711Butanedioic acid, 2-((carboxymethyl)thio)-((Carboxymethyl)thio)succinic acidEINECS 202-778-9Butanedioic acid, ((carboxymethyl)thio)-Butanedioic acid, 2-[(carboxymethyl)thio]-DTXSID50883289Succinic acid, ((carboxymethyl)thio)-[(Carboxymethyl)thio]succinic acidSuccinic acid, [(carboxymethyl)thio]-
Show more names
4-Carboxy-3-thiahexanedioic acid2-(Carboxymethylthio)succinicacidCARBOXY METHYL THIO SUCCINIC ACID2-CARBOXYMETHYLSULFANYL-SUCCINIC ACID2-[(Carboxymethyl)thio]butanedioic acid2-(carboxymethylsulfanyl)butanedioicaci
RefChem:570871DTXCID001022831Succinic acid, ((carboxymethyl)thio)-(8CI)202-778-999-68-3Carboxymethylmercaptosuccinic acid2-((Carboxymethyl)thio)succinic acid2-[(carboxymethyl)sulfanyl]butanedioic acid
Database identifiers
- CAS
99-68-3- PubChem CID
- 97922
- DTXSID
DTXSID50883289- EC Number
- 202-778-9
- Nikkaji
- J60.795I
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 138 · 138-141℃
- Boiling point
- 411.1 · 411.1±45.0 °C(Predicted)
- Density
- 1.654 · 1.654±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 3.44 · 3.44±0.23(Predicted)
- Appearance
- Colorless to off-white Solid-Liquid Mixture
- InChI
- InChI=1S/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- InChIKey
- JPHVSDWIWBDHOC-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(SCC(O)=O)CC(O)=O
- EPA Substance Registry System
- Butanedioic acid, [(carboxymethyl)thio]- (99-68-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 94 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanedioic acid, 2-[(carboxymethyl)thio]-: ACTIVE
Suppliers
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Related reactions
1 records
Compound notes
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