2,5-Dimethyl-1,4-dithian-2,5-diol

2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane

HCID 62105CAS 55704-78-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC1(O)CSC(C)(O)CS1
InChIKey: NHKIYYMFGJBOTK-UHFFFAOYSA-N
Summenformel: C6H12O2S2
Durchschnittliche Molmasse: 180,3 g/mol
Monoisotopische Masse: 180,02787197

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane
IUPAC: 2,5-dimethyl-1,4-dithiane-2,5-diol
Lokaler Name: 2,5-Dimethyl-1,4-dithian-2,5-diol
Englischer Name: Dimeric mercapto propanone
Summenformel: C6H12O2S2
Molmasse: 180.29

Namen und Synonyme

2,5-Dimethyl-1,4-dithiane-2,5-diol55704-78-42,5-Dimethyl-2,5-dihydroxy-1,4-dithiane2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane2-Mercaptopropanone1,4-Dithiane-2,5-diol, 2,5-dimethyl-meaty dithianeFEMA No. 34502,5-Dimethyl-2,5-dihydroxy-p-dithiane2,5-DIMETHYL-[1,4]DITHIANE-2,5-DIOL2,5-Dimethyl-p-dithiane-2,5-diolDTXSID3047683

Weitere Namen anzeigen

2,5-dimethyl-2,5-dihydroxy-1,4-disulphocyclohexaneCyclodithalfarol-705Mercaptoacetone dimerDineric mercapto acetoneDiMethyl-2,5-dihydroxy-1Dimer of mercaptoacetoneDiMeril Merapto propanoneDimeric mercapto propanone

EINECS 259-770-3NSC 176174NSC-176174DTXCID1027683N99176196Z2,5-Dimethyl-1,4-dithian-2,5-diolP-DITHIANE-,2,5-DIOL, 2,5-DIMETHYL-2,5-DIMETHYL-(1,4)DITHIANE-2,5-DIOL

Datenbank-Bezeichner

CAS: 55704-78-4
PubChem CID: 62105
DTXSID: DTXSID3047683
ChEMBL: CHEMBL3181874
ChEBI: CHEBI:178973
UNII: N99176196Z
EC Number: 259-770-3
Nikkaji: J285.273J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 91,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

Solubility · 3 Einträge

slightly

slightly soluble in water; soluble in alcohol

(in ethanol)

Boiling Point326.00 to 327.00 °C. @ 760.00 mm Hg

Melting Point81.00 to 83.00 °C. @ 760.00 mm Hg

Physical Descriptionwhite crystalline solid

Physikochemische Eigenschaften

Schmelzpunkt: 64 °C · 64 °C
Siedepunkt: 283.13 °C · 283.13°C (rough estimate)
Dichte: 1.147 · 1.147 (estimate)
Brechungsindex: 1.539 · 1.5390 (estimate)
FEMA: 3450 · 3450 | 2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE
Flammpunkt: 47 °C · 47°C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
pka: 12.12 · 12.12±0.40(Predicted)
Aggregatzustand: solid
Farbe: White to Almost white
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. pork lamb chicken savory bouillon onion
Geruchsart: meaty
Biologische Quelle: synthetic
Wasserlöslichkeit: slightly soluble
JECFA Number: 562 · 562
Major Application: flavors and fragrances
InChI: 1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
InChIKey: NHKIYYMFGJBOTK-UHFFFAOYSA-N
SMILES: CC1(O)CSC(C)(O)CS1
LogP: 1.01 · 1.01
CAS Datenbank: 55704 · 55704-78-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,4-Dithiane-2,5-diol, 2,5-dimethyl- (55704-78-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1378 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,4-Dithiane-2,5-diol, 2,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,4-Dithiane-2,5-diol, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (99.1%)

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: 1,4-Dithiane-2,5-diol, 2,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,4-Dithiane-2,5-diol, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3335
hs_code: 2934.99.9001
risk_code: 11-36/37/38
hazard_code: F;Xi,Xi,F
safety_code: 16-26-37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information1,4-Dithiane-2,5-diol, 2,5-dimethyl-: ACTIVE

Anwendungen

OccurrenceReported found in heated pork.

Verwenden2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane is a useful reactant for the preparation of tetrahydrothiopyranols via a [3+3]-annulation of cyclopropane diesters.