Dihydroxyacetone dimer

HCID 4180364CAS 26776-70-5

기본 정보

표준 SMILES: OCC1(O)COC(O)(CO)CO1
InChIKey: KEQUNHIAUQQPAC-UHFFFAOYSA-N
분자식: C6H12O6
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.0633881

이름 및 식별자

우선 이름: Dihydroxyacetone dimer
IUPAC: 2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol
영어명: 1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-
분자식: C6H12O6
분자량: 180.16

이름 및 동의어

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)

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -3.1
극성 표면적: 99.4 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 144

실험 및 물리화학적 성질

Solubility · 2건

Slightly soluble in water

Soluble (in ethanol)

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

물리화학적 성질

끓는 점: 448 · 448.0±45.0 °C(Predicted)
밀도: 1.546 · 1.546±0.06 g/cm3(Predicted)
산도 계수 (pKa): 11.11 · 11.11±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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 · 2건

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

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

규제 정보

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