(2H8)-1,4-dioxane

• ChemBase ID: 106232
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C1COCCO1
• Canonical SMILES: O1CCOCC1
• InChI: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
• InChIKey: RYHBNJHYFVUHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)-1,4-dioxane
• IUPAC Traditional name: (^2H₈)-1,4-dioxane
• Synonyms: 1,4-Dioxane-d; p-DIOXANE-D₈; p-Dioxane-d8; Octadeuterodioxane; 1,4-Dioxane-d8; 1,4-二恶烷-d8; 八氘代二氧六环; 1,4-二氧六环-d8

Database IDs

• CAS Number: 17647-74-4
• EC Number: 241-628-7
• MDL Number: MFCD00044239
• Beilstein Number: 1307286
• PubChem SID: 24856171; 162092984; 24851219; 24858689; 24867393
• PubChem CID: 87209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09395102
• LogD (pH = 7.4): -0.09395102
• Log P: -0.09395102
• Molar Refractivity: 22.087 cm^3
• Polarizability: 8.785985 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 12°C
• Boiling Point: 101°C; 99 °C(lit.)
• Flash Point: 41 °F; 5 °C
• Density: 1.129 g/mL at 25 °C(lit.); 1.13
• Refractive Index: n20/D 1.4198(lit.)
• Mass Shift: M+8

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1165; UN1165
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-19-36/37-40-66
• Safety Statements: 9-16-36/37-46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335-H351; H225-H351-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1165 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 99%
• Isotopic Purity: 99 atom % D
• Packaging: pk of 10 × 1 mL; pk of 5 × 0.5 mL
• Contains: 0.03 % (v/v) TMS
• Empirical Formula (Hill Notation): C4D8O2

DETAILS

MP Biomedicals - 02510724

C₄D₈O₂
Purity: 99% D atom.
d= 1.13 gm/ml
Flammable liquid, UN 1165

Sigma Aldrich - 269816

Packaging
10×1 mL in ampule

Sigma Aldrich - 308803

Packaging
5×0.5 mL in ampule

Sigma Aldrich - 186406

Packaging
1, 5, 10 g in ampule