CAS 26776-70-5 Dihydroxyacetone dimer (HCID 4180364)

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Basic information

CAS: 26776-70-5
Standard SMILES: OCC1(O)COC(O)(CO)CO1
InChIKey: KEQUNHIAUQQPAC-UHFFFAOYSA-N
Molecular formula: C6H12O6
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.0633881

Names & identifiers

Preferred name: Dihydroxyacetone dimer
IUPAC: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
English name: 1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-
Molecular formula: C6H12O6
Molecular weight: 180.16

Names & synonyms

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)

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -3.1
Topological polar surface area: 99.4 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 144

Experimental & physicochemical properties

Solubility · 2 items

Slightly soluble in water

Soluble (in ethanol)

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

Physicochemical properties

Boiling point: 448 · 448.0±45.0 °C(Predicted)
Density: 1.546 · 1.546±0.06 g/cm3(Predicted)
pka: 11.11 · 11.11±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 6 items

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.

Hazard information

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 items

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

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

Regulatory information

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