(3R)-butane-1,3-diol

• ChemBase ID: 79732
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: O[C@@H](CCO)C
• Canonical SMILES: OCC[C@H](O)C
• InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
• InChIKey: PUPZLCDOIYMWBV-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-butane-1,3-diol
• IUPAC Traditional name: (R)-butane-1,3-diol
• Synonyms: (3R)-(-)-1,3-Dihydroxybutane; (3R)-(-)-Butane-1,3-diol; (R)-(-)-1,3-Butanediol; (R)-(-)-1,3-Butylene glycol; (R)-Butane-1,3-diol; (R)-(-)-1,3-丁二醇

Database IDs

• CAS Number: 6290-03-5
• EC Number: 228-532-0
• MDL Number: MFCD00064277
• Beilstein Number: 1718944
• PubChem SID: 24854257; 162044495
• PubChem CID: 637497

CALCULATED PROPERTIES

• Acid pKa: 15.413883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7321443
• LogD (pH = 7.4): -0.7321443
• Log P: -0.7321443
• Molar Refractivity: 23.8378 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-110 °C/23 mmHg(lit.); 108-109°C/23mm; 203-204°C
• Flash Point: 108 °C; 121°C(249°F); 226.4 °F
• Auto Ignition Point: 741 °F
• Density: 1.005; 1.005 g/mL at 25 °C(lit.)
• Refractive Index: 1.44; 1.4400
• Vapor Pressure: 0.06 mmHg ( 20 °C)
• Vapor Density: 3.1 (vs air)
• Optical Rotation: [α]21/D -31.0°, c = 1 in ethanol; -30 (neat)

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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: 98%
• Optical Purity: ee: 98% (GLC)
• Linear Formula: CH3CH(OH)CH2CH2OH

DETAILS

Sigma Aldrich - 237612

Packaging
1 g in glass bottle