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

• ChemBase ID: 150856
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: C(C(CO)CO)O
• Canonical SMILES: OCC(CO)CO
• InChI: InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
• InChIKey: SFRDXVJWXWOTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: 2-(hydroxymethyl)propane-1,3-diol
• Synonyms: Trimethylolmethane; Tris(hydroxymethyl)methane; 2-Hydroxymethyl-1,3-propanediol; 2-羟甲基-1,3-丙二醇

Database IDs

• CAS Number: 4704-94-3
• EC Number: 225-187-8
• MDL Number: MFCD00192217
• Beilstein Number: 1733340
• PubChem SID: 162245016; 24864530; 24879684
• PubChem CID: 78432

CALCULATED PROPERTIES

• Acid pKa: 14.849686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8449953
• LogD (pH = 7.4): -1.8449953
• Log P: -1.8449953
• Molar Refractivity: 25.4033 cm^3
• Polarizability: 10.040576 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °C (dec.)(lit.); 64-68 °C
• Flash Point: 192.2 °F; 89 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: HC(CH2OH)3

DETAILS

Sigma Aldrich - 393657

Packaging
1 g in glass bottle