Dihydroxyacetone dimer

HCID 4180364CAS 26776-70-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: OCC1(O)COC(O)(CO)CO1
InChIKey: KEQUNHIAUQQPAC-UHFFFAOYSA-N
Summenformel: C6H12O6
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,0633881

Namen und Bezeichner

Bevorzugter Name: Dihydroxyacetone dimer
IUPAC: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
Englischer Name: 1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-
Summenformel: C6H12O6
Molmasse: 180.16

Namen und Synonyme

2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol26776-70-589727-88-8Dihydroxyacetone dimerDTXSID401314347RefChem:587778DTXCID4020165982-635-11,3-Dihydroxypropan-2-one dimer2,5-Dihydroxy-1,4-dioxane-2,5-dimethanol62147-49-3DIHYDROXYACETONE (DIMER)

Weitere Namen anzeigen

2,5-Dihydroxydioxane-2,5-dimethanolMFCD00051019trans-2,5-Dihydroxy-1,4-Dioxane-2,5-dimethanolMFCD290503961,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-1.3-dihydroxyacetone dimerSCHEMBL229379CHEBI:173855

Datenbank-Bezeichner

CAS: 26776-70-5、62147-49-3、89727-88-8
PubChem CID: 4180364
DTXSID: DTXSID401314347
ChEBI: CHEBI:173855
EC Number: 693-027-8、982-635-1
Nikkaji: J208.317E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -3,1
Polarare Oberfläche (TPSA): 99,4 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 144

Experimentelle und physikochemische Eigenschaften

Solubility · 2 Einträge

Slightly soluble in water

Soluble (in ethanol)

Physical DescriptionHygroscopic, crystalline, white to off-white powder; Sweet, cooling, aroma

Physikochemische Eigenschaften

Siedepunkt: 448 · 448.0±45.0 °C(Predicted)
Dichte: 1.546 · 1.546±0.06 g/cm3(Predicted)
pka: 11.11 · 11.11±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 Information1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-, (2R,5S)-rel-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Regulatorische Informationen

Regulatory Information1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-, (2R,5S)-rel-: Does not have an individual approval but may be used under an appropriate group standard