2-Butyne-1,4-diol, 1,4-dimethanesulfonate

HCID 18019

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2917-96-6
Standard SMILES: CS(=O)(=O)OCC#CCOS(C)(=O)=O
InChIKey: UGPGBZBAORCFNA-UHFFFAOYSA-N
Molecular formula: C6H10O6S2
Average molar mass: 242.3 g/mol
Monoisotopic mass: 241.99188004

Names & identifiers

Preferred name: 2-Butyne-1,4-diol, 1,4-dimethanesulfonate
IUPAC: 4-methylsulfonyloxybut-2-ynyl methanesulfonate
English name: 1,4-bis(methylsulfonyloxy)but-2-yne
Molecular formula: C6H10O6S2
Molecular weight: 0

Names & synonyms

2-Butyne-1,4-diol, 1,4-dimethanesulfonateRefChem:4681512917-96-61,4-DIMETHANESULFONOXY-2-BUTYNECB20584-(METHANESULFONYLOXY)BUT-2-YN-1-YL METHANESULFONATENSC-75141NSC 751412-Butyne-1,4-diol, dimethanesulfonateBRN 18787011,4-Bis(mesyloxy)-2-butyneMCY7FLY6AH

Show more names

CB-2058Treosulfan Impurity1,4-bis(methylsulfonyloxy)but-2-yne1,4-bis(methanesulfonyloxy)-2-butyne2-Butyne-1,4-diol di(methanesulfonate)Bis(methanesulfonic acid)2-butyne-1,4-diyl ester

NCIOpen2_004729SCHEMBL499731WLN: WS1&O2UU2OSW12-Butyne-1, dimethanesulfonateDTXSID40183427NSC751412-butyne-1,4-diol dimethanesulfonatebut-2-yne-1,4-diyl dimethanesulfonate

Database identifiers

CAS: 2917-96-6
PubChem CID: 18019
DTXSID: DTXSID40183427
UNII: MCY7FLY6AH
EC Number: 808-914-9
Nikkaji: J34.833C

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 104 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 380

Physicochemical properties

Boiling point: 162.5 °C · 162.5°C
Density: 1.419 · 1.419 (estimate)
refractive index: 1.563 · 1.5630 (estimate)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P