2,2-bis(hydroxymethyl)propane-1,3-diol

• ChemBase ID: 103443
• Molecular Formular: C5H12O4
• Molecular Mass: 136.14638
• Monoisotopic Mass: 136.07355886
• SMILES: OCC(CO)(CO)CO
• Canonical SMILES: OCC(CO)(CO)CO
• InChI: InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
• InChIKey: WXZMFSXDPGVJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: pentek
• Synonyms: 2,2-Bis(hydroxymethyl)-1,3-propanediol; Pentaerythritol; 2,2-bis[Hydroxymethyl]-1,3-propanediol; PENTAERYTHRITOL; 2,2-Bis(hydroxyMethyl)propane-1,3-diol; 2,2-二羟甲基-1,3-丙二醇; 季戊四醇

Database IDs

• CAS Number: 115-77-5
• EC Number: 204-104-9
• MDL Number: MFCD00004692
• Beilstein Number: 1679274
• Merck Index: 147111
• PubChem SID: 24898496; 24887025; 24854158; 162091310
• PubChem CID: 8285

CALCULATED PROPERTIES

• Acid pKa: 14.29756
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7385864
• LogD (pH = 7.4): -2.7385867
• Log P: -2.7385864
• Molar Refractivity: 31.7277 cm^3
• Polarizability: 12.55117 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 253-258 °C; 253-258 °C(lit.); 260-264°C; 261 - 263 °C
• Boiling Point: 276 °C at 40 hPa; 276 °C/30 mmHg(lit.); 276°C/30mm
• Flash Point: >150 °C; >302 °F; 158 °F; 240°C(464°F); 70 °C
• Density: 1.396; 1.396 g/cm^3 at 20 °C
• Vapor Pressure: < .00001 hPa at 20 °C; <1 mmHg ( 20 °C)
• Vapor Density: 4.70 (air = 1)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic
• RTECS: RV0540000; RZ2490000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2213
• German water hazard class: 1; 2
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-20/22-37/38-40-41-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302 + H332-H315-H317-H318-H335-H351
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2213 4.1/PG 3

Product Information

• Purity: ~99%; ≥97.0% (HPLC); ≥99%; 97%; 98%; 98+%
• Grade: CP; purum
• Linear Formula: C(CH2OH)4

DETAILS

MP Biomedicals - 02151810

Crystalline
Purity: ~99%

Sigma Aldrich - 236241

Packaging
50 g in poly bottle

Sigma Aldrich - P4755

Packaging
1 kg in poly bottle
500 g in poly bottle