(4R)-2-methylpentane-2,4-diol

• ChemBase ID: 140693
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: C[C@H](CC(C)(C)O)O
• Canonical SMILES: C[C@H](CC(O)(C)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1
• InChIKey: SVTBMSDMJJWYQN-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-methylpentane-2,4-diol
• IUPAC Traditional name: (4R)-2-methylpentane-2,4-diol
• Synonyms: (-)-Hexylene glycol; (R)-(-)-2-Methyl-2,4-pentanediol; (R)-(-)-Hexylene glycol; (-)-己二醇; (R)-(-)-2-甲基-2,4-戊二醇

Database IDs

• CAS Number: 99210-90-9
• MDL Number: MFCD00064275
• Beilstein Number: 6051650
• PubChem SID: 24885761; 162234934; 24855243
• PubChem CID: 5288845

CALCULATED PROPERTIES

• Acid pKa: 15.122619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.034992624
• LogD (pH = 7.4): -0.03499263
• Log P: -0.034992624
• Molar Refractivity: 32.8948 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197 °C(lit.); 197°C
• Flash Point: 102 °C; 215.6 °F; 93°C(199°F)
• Density: 0.92 g/mL at 20 °C(lit.); 0.920
• Refractive Index: 1.4275; n20/D 1.427; n20/D 1.427(lit.)
• Optical Rotation: [α]20/D -19±1°, c = 1% in ethanol; [α]22/D -21°, neat; -21 (neat)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; 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: ≥99.0% (GC); 98+%; 99%
• Grade: puriss.
• Linear Formula: CH3CH(OH)CH2C(CH3)2OH

DETAILS

Sigma Aldrich - 252840

Application
Chiral reagent
Packaging
1 g in glass bottle