1,4-dioxane

• ChemBase ID: 3006
• 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: 1,4-dioxane
• IUPAC Traditional name: 1,4-diethylene dioxide; dioxane
• Synonyms: 1,4-Diethylene Dioxide; 1,4-Dioxane solution; [1,4]Dioxane; p-Dioxane; [6]-crown-2; 1,4-Dioxane; 1,4-Dioxane, HPLC Grade; 1,4-Dioxane, anhydrous; 1,4-Dioxane, ACS; p-Dioxane; 1,4-Diethylene Dioxide; Diethylene Ether; 1,4-Dioxacyclohexane; Dioxanne; Tetrahydro-1,4-Dioxin; p-DIOXANE; 1,4-DIOXANE, HISTOLOGICAL GRADE; 1,4-DIOXANE, ACS GRADE; 1,4-DIOXANE, ANHYDROSOLV GRADE; 1,4-DIOXANE, HPLC/SPECTRO GRADE; Diethylene oxide; Dioxane; 1,4-Dioxane; 1,4-Dioxane, dry; 1,4-二氧六环 溶液; 1,4-二氧六环, 无水; 1,4-二氧六环, ACS; 1,4-二噁烷, HPLC级; 二恶烷; 四氢呋喃; 1,4-二氧六环; 1,4-二恶烷

Database IDs

• CAS Number: 123-91-1
• EC Number: 200-659-6; 232-148-9; 204-661-8
• MDL Number: MFCD00006571
• Beilstein Number: 102551
• Merck Index: 143300
• PubChem SID: 24866610; 24887073; 24885344; 24861676; 24878007; 24866612; 24882453; 24882077; 24873024; 24857850; 24882457; 24861588; 24882455; 24893598; 24882090; 24882459; 24866605; 24849481; 24879218; 24878405; 46505597; 160966453; 24871907; 24859963; 24862164; 24867757
• PubChem CID: 31275
• CHEBI ID: 47032
• CHEMBL: 453716
• Chemspider ID: 29015
• DrugBank ID: DB03316
• KEGG ID: C14440
• Unique Ingredient Identifier: J8A3S10O7S
• Wikipedia Title: 1,4-Dioxane

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -0.23
• LOG S: 0.51
• Solubility (Water): 2.83e+02 g/l

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Apperance: APHA: ≤20; Liquid
• Melting Point: 10-12 °C; 10-12 °C(lit.); 11.8°C; 11.8°C; 12 °C; 12°C
• Boiling Point: 100 - 102.5 °C; 100-102 °C; 100-102 °C(lit.); 100-102°C; 101°C/760mm; 101.1°C
• Flash Point: 10 °C; 11 °C (DIN 51755); 11 °C; 12 °C; 12 °F; 12°C; 12 °C; 12°C(54°F); 185 °F; 20 °C; 21 °C; 50 °F; 51.8 °F; 53.6 °F; 68 °F; 69.8 °F; 70 °F; 85 °C
• Auto Ignition Point: 180 °C (356 °F); 356 °F
• Density: 1.033 g/mL; 1.034; 1.034 g/cm^3 at 20 °C; 1.034 g/mL at 25 °C(lit.); 1.500 g/mL at 25 °C
• Refractive Index: 1.4220; n20/D 1.4210-1.4240; n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 27 mmHg ( 20 °C); 40 mmHg ( 25 °C); 41 hPa at 20 °C
• Vapor Density: 3 (vs air); 3.03 (air = 1)
• Absorption Wavelength: λ: 215 nm Amax: 1.00; λ: 220 nm Amax: ≤0.70; λ: 225 nm Amax: 0.5; λ: 225 nm Amax: 1.00; λ: 235 nm Amax: ≤0.50; λ: 235 nm Amax: 0.50; λ: 240 nm Amax: 0.3; λ: 250 nm Amax: ≤0.20; λ: 250 nm Amax: 0.2; λ: 250 nm Amax: 0.20; λ: 260 nm Amax: 0.12; λ: 270 nm Amax: ≤0.10; λ: 270 nm Amax: 0.05; λ: 275 nm Amax: 0.05; λ: 290 nm Amax: 0.03; λ: 295-400 nm Amax: ≤0.01; λ: 295-400 nm Amax: 0.01; λ: 310 nm Amax: 0.003
• Std enthalpy of combustion: -2363 kJ/mol
• Std enthalpy of formation: -354 kJ/mol
• Std molar entropy: 196.6 J·K^-1·mol^-1
• Transition Temperature: freezing point ≥11.0; solidification point ≤11 °C
• Transmittance: 220 nm, ≥20%; 270 nm, ≥80%; 300 nm, ≥98%

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen, Protect from light
• Storage Warning: Highly Flammable/Irritant/Carcinogenic; Hygroscopic
• RTECS: JG8225000
• European Hazard Symbols: Carc3; Flammable (F); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 1114; 1165; 1230; 1888; 1993; UN1165
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3; II
• Australian Hazchem: 2YE
• Risk Statements: 11-19-36/37-40-66; 11-23/24/25-39/23/24/25; 22-38-40-48/20/22; 45-46-10-19-36/37/38-48/23/24/25-65; 45-46-11-19-36/37/38-48/23/24/25.1-65-66; 45-46-11-19-36/37/38-48/23/24/25-65; 45-46-11-36/38-48/23/24/25.1-65; R:11-19-36/37-40-53-66; R11, R19, R36/37,; R40, R66
• Safety Statements: 23-24/25; 2-9-16-36/37-46; 36/37; 53.1-26-36/37-45-62; 53-16-26-45-62; 53-26-45-62; 7-16-36/37-45; 9-16-36/37-46; S:9-16-29-36/37-46; S2, S9, S16,; S36/37, S46
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  1
• Explode Limits: 22 %
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H304-H315-H319-H335-H340-H350-H372; H225-H319-H335-H351; H225-H351-H319-H335
• GHS Precautionary statements: P201-P210-P261-P301 + P310-P305 + P351 + P338-P308 + P313; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P260-P280-P301 + P310-P311; P210-P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1114 3/PG 2; UN 1165 3/PG 2; UN 1230 3/PG 2; UN 1888 6.1/PG 3; UN 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.; May form explosive peroxides., Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.8% (GC); ≥99.9% (GC); 99% min; 99.8%; 99.9%; 99+%; 99+%, stab. with ca 5-10ppm BHT
• Concentration: 0.1 mM in D2O ("100%", 99.96 atom % D); 1 mM in D2O ("100", 99.96 atom % D); 10 mM in D2O ("100%", 99.96 atom % D); 2000 μg/mL in methanol; 40% in benzene-d6 (99.6 atom % D); 5 mM in benzene-d6 (99.6 atom % D); 5 mM in chloroform-d (99.8 atom % D); 5 mM in D2O (99.9 atom % D); 5 mM in DMSO-d6 (99.9 atom % D)
• Grade: absolute; ACS; ACS reagent; analytical standard; anhydrous; CHROMASOLV® Plus; for HPLC; for luminescence; for titration in non-aqueous medium; for UV-spectroscopy; histological grade; HPLC; HPLC grade; JIS special grade; NMR reference standard; puriss.; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; spectrophotometric grade
• Compostion: chromium(III) acetylacetonate, 5 mg/mL
• Packaging: ampule of 1 mL; ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles; pkg of 5 × 1 mL
• Suitability: in accordance for luminescence
• Evaporation Residue: <0.0003%; <0.0005%; <0.002%; ≤0.001%; ≤0.005%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); <0.050% water; ≤0.001% free acid (as CH3COOH); ≤0.001% free alkali (as NH3); ≤0.001% non-volatile matter; ≤0.0016 meq/g Titr. acid; ≤0.005% acetaldehyde; ≤0.005% free acid (as CH3COOH); ≤0.005% Peroxide (as H2O2); ≤0.005% Peroxide as (H2O2); ≤0.005% peroxides (as H2O2; ≤0.005% peroxides (as H2O2); ≤0.005% water; ≤0.005% water (Karl Fischer); ≤0.01% acetaldehyde (CH3CHO); ≤0.01% Carbonyl (as HCHO); ≤0.01% carbonyl compounds (as HCHO); ≤0.01% formaldehyde (HCHO); ≤0.01% ketone (as CH3COCH3); ≤0.05% water; ≤0.05% water (Karl Fischer); ≤0.1% water
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Contains: ~1.5 mg/L 2,6-di-tert.-butyl-4-methylphenol as stabilizer (Europe only); ~25 mg/L 2,6-di-tert.-butyl-4-methylphenol as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: glass distillation
• Quality: dried; over molecular sieve (H2O ≤0.01%)
• NMR tube O.D. × L: 10 mm × 8 in.; 3 mm × 8 in.; 5 mm × 7 in.; 5 mm × 8 in.; 6.5 mm × 8 in.
• λ: 1 cm path, H2O reference; H2O reference
• O.D. × L: 3 mm × 8 in.
• NMR tube wall thickness: 0.24 mm , ultra-thin wall
• NMR tube O.D.: 5 mm
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

MP Biomedicals - 02150967

Common solvent in which derivatives of amino acids are formed for peptide synthesis.
1 ml = approx. 1.03 g

DrugBank - DB03316

Drug information: experimental

Sigma Aldrich - 611905

Features and Benefits
13C PW90, sensitivity

Sigma Aldrich - 551368

Features and Benefits
13C PW90, sensitivity

Sigma Aldrich - 631876

Features and Benefits
13C PW90, sensitivity

Sigma Aldrich - 736171

Features and Benefits
13C PW90 sensitivity

Sigma Aldrich - 612111

Features and Benefits
13C sensitivity/resolution

Sigma Aldrich - 703354

Features and Benefits
13C PW90 sensitivity

Sigma Aldrich - 684228

Features and Benefits
13C PW90, sensitivity

Sigma Aldrich - 270539

Packaging
100 mL in glass bottle

Sigma Aldrich - 296309

Packaging
1, 6×1, 2 L in Sure/Seal™
View returnable container options.
100, 12×100 mL in Sure/Seal™
18, 200 L in Pure-Pac™ 1

Sigma Aldrich - 42512

Other Notes
Sales restrictions may apply

Sigma Aldrich - 533971

Packaging
20 L in steel drum
4 L in glass bottle

Sigma Aldrich - 676934

Packaging
1, 4 L in aluminum bottle

Sigma Aldrich - D201863

Packaging
1, 6×1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 48367

Other Notes
This product is also available as a certified reference solution. Please reference CRM48367.

Sigma Aldrich - 539538

Legal Information
AldraSORB is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 360481

Packaging
1, 2, 4×4 L in glass bottle
20 L in steel drum
500, 6×500 mL in glass bottle

Sigma Aldrich - 154822

Packaging
1, 2 L in glass bottle
500 mL in Sure/Seal™

Sigma Aldrich - 34857

Application
Suitable for HPLC, spectrophotometry, environmental testing
Packaging
1, 6×1, 2, 2.5, 4×2.5 L in glass bottle
100, 500 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 612073

Features and Benefits
13C PW90, sensitivity