Methialdol

HCID 62159

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Basic information

CAS: 59902-01-1
Standard SMILES: CSCCC=C(C=O)CSC
InChIKey: VVZWQNGEMWJSTM-UHFFFAOYSA-N
Molecular formula: C8H14OS2
Average molar mass: 190.3 g/mol
Monoisotopic mass: 190.04860707

Overview

See also: 5-(Methylthio)-2-((methylthio)methyl)-2-pentenal (annotation moved to).

Names & identifiers

Preferred name: Methialdol
IUPAC: 5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal
English name: 5-(methylthio)-2-[(methylthio)methyl]pent-2-enal
Molecular formula: C8H14OS2
Molecular weight: 190.33

Names & synonyms

MethialdolFEMA No. 34832,8-Dithianon-4-ene-4-carboxaldehyde1V88P20GDW5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal2-Pentenal, 5-(methylthio)-2-((methylthio)methyl)-2-Pentenal, 5-(methylthio)-2-[(methylthio)methyl]-2,8-dithianon-4-en-4-carboxaldehydeUNII-1V88P20GDWEINECS 261-978-4METHIALDOL [FHFI]SCHEMBL3096029

Show more names

2，8-Dithionon-4-ene-4-canboxaldehyde2-Methylthiomethyl-5-methylthiopent-2-enal5-Methylthio-2-[(methylthio)methyl]-2-pentenal2-Pentenal, 5-(methylthio)-2-(methylthio)methyl-5-(methylthio)-2-[(methylthio)methyl]pent-2-enal(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal(Z)-5-METHYLSULFANYL-2-(METHYLSULFANYLMETHYL)PENT-2-ENALMETHIALDOL

DTXSID20693692,8-Dithianon-4-ene-4-carbaldehydeDB-295796NS000224735-(Methylthio)-2-[(methylthio)methyl ]pent-2-enalQ272529435-(METHYLTHIO)-2-(METHYLTHIOMETHYL)-2-PENTENAL5-(METHYLSULFANYL)-2-[(METHYLSULFANYL)METHYL]PENT-2-ENAL

Database identifiers

CAS: 59902-01-1
PubChem CID: 62159
DTXSID: DTXSID2069369
UNII: 1V88P20GDW

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 67.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Physicochemical properties

Boiling point: 318.2 · 318.2±42.0 °C(Predicted)
Density: 1.061 · 1.061±0.06 g/cm3 (20 ºC 760 Torr)
FEMA: 3483 · 3483 | 2,8-DITHIANON-4-EN-4-CARBOXALDEHYDE
FLAVIS Number: 12.065 · 12.065 | 2,8-dithianon-4-en-4-carboxaldehyde
JECFA Number: 471 · 471
LogP: 2.19 · 2.19
Substances Added to Food (formerly EAFUS): 2 · 2,8-DITHIANON-4-EN-4-CARBOXALDEHYDE
FDA UNII: 1 V88P20GDW · 1V88P20GDW
EPA Substance Registry System: 2 · 2-Pentenal, 5-(methylthio)-2-[(methylthio)methyl]- (59902-01-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
TSCA: TSCA listed