bis(2,3-dihydroxypropanal)

• ChemBase ID: 139867
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C(C(C=O)O)O.C(C(C=O)O)O
• Canonical SMILES: OCC(C=O)O.OCC(C=O)O
• InChI: InChI=1S/2C3H6O3/c2*4-1-3(6)2-5/h2*1,3,5-6H,2H2
• InChIKey: NGNVWCSFFIVLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,3-dihydroxypropanal)
• IUPAC Traditional name: bis((+/-)-glyceraldehyde)
• Synonyms: 3,6-Dihydroxy-1,4-dioxane-2,5-dimethanol; DL-Glyceraldehyde, dimer; DL-Glyceraldehyde Dimer; 3,6-二羟基-1,4-二噁烷-2,5-二甲醇; DL-甘油醛二聚体

Database IDs

• CAS Number: 23147-59-3
• MDL Number: MFCD00070528
• Beilstein Number: 635844
• PubChem SID: 162234115; 24873170; 24895186
• PubChem CID: 533979

CALCULATED PROPERTIES

• Acid pKa: 12.8040695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6773558
• LogD (pH = 7.4): -1.6773574
• Log P: -1.6773558
• Molar Refractivity: 19.4581 cm^3
• Polarizability: 7.7056212 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C; 144-145 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 95%
• Impurities: ~1% water; ≤1% Free acid
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - 49810

Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - G4802

Packaging
1, 5 g in glass bottle