3-(tert-butoxy)propane-1,2-diol

• ChemBase ID: 152675
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: CC(C)(C)OCC(CO)O
• Canonical SMILES: OCC(COC(C)(C)C)O
• InChI: InChI=1S/C7H16O3/c1-7(2,3)10-5-6(9)4-8/h6,8-9H,4-5H2,1-3H3
• InChIKey: JPWDLYMEUNBLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(tert-butoxy)propane-1,2-diol
• Synonyms: (±)-1-tert-Butylglycerol; (±)-Glycerol 1-tert-butyl ether; (±)-3-tert-Butoxy-1,2-propanediol; (±)-3-叔丁氧基-1,2-丙二醇

Database IDs

• CAS Number: 74338-98-0
• MDL Number: MFCD00077673
• Beilstein Number: 1698535
• PubChem SID: 24852267; 162246818
• PubChem CID: 5228468

CALCULATED PROPERTIES

• Acid pKa: 13.640287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14192787
• LogD (pH = 7.4): -0.14192812
• Log P: -0.14192787
• Molar Refractivity: 39.0729 cm^3
• Polarizability: 15.580896 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 114 °C; 237.2 °F
• Density: 1.0 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.44

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: (CH3)3COCH2CHOHCH2OH

DETAILS

Sigma Aldrich - 20444

Packaging
5 mL in glass bottle