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

• ChemBase ID: 123397
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: C(CO)(CO)(CO)CC
• Canonical SMILES: CCC(CO)(CO)CO
• InChI: InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
• InChIKey: ZJCCRDAZUWHFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: trimethylolpropane
• Synonyms: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; Trimethylolpropane; 1,1,1-Tris(hydroxymethyl)propane; TMP; 2-ethyl-2-hydroxymethyl-1,3-propanediol; Trimethylolpropane; 1,1,1-Tris(hydroxymethyl)propane; 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol; 2-乙基-2-羟甲基-1,3-丙二醇; 三羟甲基丙烷; 1,1,1-三(羟甲基)丙烷; 2-乙基-2-(羟基甲基)-1,3-丙烷二醇

Database IDs

• CAS Number: 77-99-6
• EC Number: 201-074-9
• MDL Number: MFCD00004694
• Beilstein Number: 1698309
• PubChem SID: 24854390; 24889859; 162217750; 24848880
• PubChem CID: 6510
• Unique Ingredient Identifier: 090GDF4HBD
• Wikipedia Title: Trimethylolpropane

CALCULATED PROPERTIES

• Acid pKa: 14.493435
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0132467
• LogD (pH = 7.4): -1.0132468
• Log P: -1.0132467
• Molar Refractivity: 34.554 cm^3
• Polarizability: 13.6826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 56-58 °C(lit.); 56-61 °C; 58°C; 59-60°C
• Boiling Point: 159-161 °C/2 mmHg(lit.); 289°C; 296-298°C
• Flash Point: 172 °C; 172°C(341°F); 341.6 °F
• Auto Ignition Point: 1301 °F
• Density: 1.084 g/mL
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 4.8 (vs air)

Safety Information

• RTECS: TY6470000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Quality: dist.
• Linear Formula: CH3CH2C(CH2OH)3

DETAILS

Sigma Aldrich - 148083

Packaging
3 kg in poly drum
500 g in poly bottle

Sigma Aldrich - 93370

Packaging
1 kg in poly bottle
250 g in poly bottle