2-(hydroxymethyl)-2-methylpropane-1,3-diol

• ChemBase ID: 130011
• Molecular Formular: C5H12O3
• Molecular Mass: 120.14698
• Monoisotopic Mass: 120.07864424
• SMILES: CC(CO)(CO)CO
• Canonical SMILES: OCC(CO)(CO)C
• InChI: InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
• InChIKey: QXJQHYBHAIHNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-2-methylpropane-1,3-diol
• IUPAC Traditional name: trimethylolethane
• Synonyms: 2-Hydroxymethyl-2-methyl-1,3-propanediol; Trimethylolethane; 1,1,1-Tris(hydroxymethyl)ethane; methyltrimethanolmethane; methyltrimethylolmethane; tris(hydroxymethyl)ethane, 1,1,1-tris(hydroxymethyl)ethane, 1,1,1-trimethanolethane; lidaprim [http://www.chemindustry.com/chemicals/657810.html], TME, trimet, metriol, ,[http://environmentalchemistry.com/yogi/chemicals/cn/1,1,1-Trimethanolethane.html]; Trimethylolethane; TME; trimet; metriol; methriol; pentaglycerol; pentaglycerine; 2-羟甲基-2-甲基-1,3-丙二醇; 三羟甲基乙烷; 三(羟甲基)乙烷; 1,1,1-(三羟甲基)-乙烷

Database IDs

• CAS Number: 77-85-0
• EC Number: 201-063-9
• MDL Number: MFCD00004687
• Beilstein Number: 1304452
• PubChem SID: 162224297; 24900560; 24889848
• PubChem CID: 6502
• Wikipedia Title: Trimethylolethane

CALCULATED PROPERTIES

• Polarizability: 11.858433 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.501485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4578154
• LogD (pH = 7.4): -1.4578154
• Log P: -1.4578154
• Molar Refractivity: 29.953 cm^3

PROPERTIES

Physical Property

• Melting Point: ~200 °C; 180 °C; 193-195 °C(lit.); ca 190°C
• Boiling Point: 137°C/15mm
• Flash Point: 150 °C; 160 °C; 160°C(320°F); 320 °F
• Density: 1.22 g/mL

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TY7137500
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: CH3C(CH2OH)3

DETAILS

Sigma Aldrich - T87807

Packaging
12 kg in fiber drum
500 g in poly bottle
2 kg in poly bottle