(2R,3R)-1,4-dimethoxybutane-2,3-diol

• ChemBase ID: 152720
• Molecular Formular: C6H14O4
• Molecular Mass: 150.17296
• Monoisotopic Mass: 150.08920893
• SMILES: COC[C@H]([C@@H](COC)O)O
• Canonical SMILES: COC[C@H]([C@@H](COC)O)O
• InChI: InChI=1S/C6H14O4/c1-9-3-5(7)6(8)4-10-2/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: QPXJVYUZWDGUBO-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1,4-dimethoxybutane-2,3-diol
• IUPAC Traditional name: (2R,3R)-1,4-dimethoxybutane-2,3-diol
• Synonyms: (+)-1,4-Di-O-methyl-D-threitol; (R,R)-(+)-1,4-Dimethoxy-2,3-butanediol; (+)-1,4-二-邻甲基-D-苏糖醇; (R,R)-(+)-1,4-二甲氧基-2,3-丁二醇

Database IDs

• CAS Number: 33507-82-3
• Beilstein Number: 2070611
• PubChem SID: 162246863; 24864119
• PubChem CID: 12349525

CALCULATED PROPERTIES

• Acid pKa: 13.060271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1830959
• LogD (pH = 7.4): -1.1830969
• Log P: -1.1830959
• Molar Refractivity: 35.981 cm^3
• Polarizability: 14.49842 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30 °C
• Optical Rotation: [α]20/D +1.8±0.1°, c = 1.9% in methanol

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: ≥99.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C6H14O4

DETAILS

Sigma Aldrich - 38710

Packaging
1 g in glass bottle