(2R)-butane-1,2,4-triol

• ChemBase ID: 89104
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: OCC[C@H](CO)O
• Canonical SMILES: OCC[C@H](CO)O
• InChI: InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m1/s1
• InChIKey: ARXKVVRQIIOZGF-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-butane-1,2,4-triol
• IUPAC Traditional name: (2R)-butane-1,2,4-triol
• Synonyms: (R)-(+)-1,2,4-Butanetriol; (2R)-(+)-1,2,4-Trihydroxybutane; (2R)-(+)-Butane-1,2,4-triol; (R)-Butane-1,2,4-triol; (R)-(+)-1,2,4-丁三醇

Database IDs

• CAS Number: 70005-88-8
• MDL Number: MFCD00063212
• Beilstein Number: 4652491
• PubChem SID: 24858749; 162075989
• PubChem CID: 6994279

CALCULATED PROPERTIES

• Acid pKa: 14.210914
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7790543
• LogD (pH = 7.4): -1.7790544
• Log P: -1.7790543
• Molar Refractivity: 25.3815 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

• Boiling Point: 150 °C/0.04 mmHg(lit.); 150°C
• Flash Point: 110 °C; 230 °F
• Density: 1.19 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +28±2, c = 1 in methanol

Safety Information

• Storage Warning: Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Optical Purity: ee: ≥96% (GLC)
• Linear Formula: HOCH2CH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 309710

Packaging
1 g in glass bottle