Dihydroxyacetone dimer

HCID 4180364

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基本情報

CAS: 26776-70-5
標準SMILES: OCC1(O)COC(O)(CO)CO1
InChIKey: KEQUNHIAUQQPAC-UHFFFAOYSA-N
分子式: C6H12O6
平均分子量: 180.16 g/mol
単同位体質量: 180.0633881

名称と識別子

優先名称: Dihydroxyacetone dimer
IUPAC: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
英語名: 1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-
分子式: C6H12O6
分子量: 180.16

名称と別名

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)

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: -3.1
極性表面積: 99.4 Å²
水素結合供与体数: 4
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 144

実験および物理化学的性質

Solubility · 2 件

Slightly soluble in water

Soluble (in ethanol)

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

物理化学的性質

沸点: 448 · 448.0±45.0 °C(Predicted)
比重(密度): 1.546 · 1.546±0.06 g/cm3(Predicted)
酸解離定数(Pka): 11.11 · 11.11±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

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 件

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

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

法規制情報

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