1,4-Dioxane-2,3-diol

HCID 96170

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Basic information

CAS: 4845-50-5
Standard SMILES: OC1OCCOC1O
InChIKey: YLVACWCCJCZITJ-UHFFFAOYSA-N
Molecular formula: C4H8O4
Average molar mass: 120.1 g/mol
Monoisotopic mass: 120.04225874

Names & identifiers

Preferred name: 1,4-Dioxane-2,3-diol
IUPAC: 1,4-dioxane-2,3-diol
English name: 1,4-DIOXANE-2,3-DIOL
Molecular formula: C4H8O4
Molecular weight: 120.1

Names & synonyms

1,4-Dioxane-2,3-diol2,3-Dihydroxy-1,4-dioxanep-Dioxane-2,3-diolDioxanediolEINECS 225-431-3UNII-3PYY0W5672DTXSID10388243PYY0W5672NSC 575442,3-Dihydroxy-1,4-dioxanDTXCID9018824NSC-57544

Show more names

trans-1,4-Dioxane-2,3-diol1,4-Dioxan-2,3-diol1,4-Dioxane-2,3-diol>1,4-Dioxane-2,3-diol,97%1,4-Dioxane-2,3-diol, 98%,GLYOXAL MONOETHYLENE ACETAL1,4-Dioxane-2,3-diol1,4-dioxane

J39.117DRefChem:73332225-431-3YLVACWCCJCZITJ-UHFFFAOYSA-N4845-50-5MFCD00006572NSC575441,4dioxane-2,3-diol

Database identifiers

CAS: 4845-50-5
PubChem CID: 96170
DTXSID: DTXSID1038824
ChEMBL: CHEMBL3181831
EC Number: 225-431-3
Nikkaji: J39.117D

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 64.4

Physicochemical properties

Melting point: 91 · 91-95 °C(lit.)
Boiling point: 259.4 · 259.4±40.0 °C(Predicted)
Density: 1.455 · 1.455±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: Powder or Crystalline Powder
pka: 11.72 · 11.72±0.40(Predicted)
color: White to off-white
Water Solubility: It is soluble in water.
BRN: 104209 · 104209
InChI: InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2
InChIKey: YLVACWCCJCZITJ-UHFFFAOYSA-N
SMILES: O1CCOC(O)C1O
CAS DataBase Reference: 4845 · 4845-50-5(CAS DataBase Reference)
FDA UNII: 3 PYY0W5672 · 3PYY0W5672
EPA Substance Registry System: 1 · 1,4-Dioxane-2,3-diol (4845-50-5)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36-36/37/38
Safety Statements: 22 · 22-24/25-36/37/39-26
WGK Germany: 1 · 1
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 2932990090 · 2932990090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (89.4%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.