2,2-dibutylpropane-1,3-diol

• ChemBase ID: 92353
• Molecular Formular: C11H24O2
• Molecular Mass: 188.30706
• Monoisotopic Mass: 188.17763001
• SMILES: OCC(CCCC)(CO)CCCC
• Canonical SMILES: CCCCC(CCCC)(CO)CO
• InChI: InChI=1S/C11H24O2/c1-3-5-7-11(9-12,10-13)8-6-4-2/h12-13H,3-10H2,1-2H3
• InChIKey: OJMJOSRCBAXSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibutylpropane-1,3-diol
• IUPAC Traditional name: 2,2-dibutylpropane-1,3-diol
• Synonyms: 2,2-Dibutyl-1,3-propanediol; 2,2,-Dibutylpropane-1,3-diol; 2-n-Butyl-2-hydroxymethyl-1-hexanol; 2,2-Di-n-butyl-1,3-propanediol; 2,2-二正丁基-1,3-丙二醇; 2,2-二-正丁基-1,3-丙烷二醇

Database IDs

• CAS Number: 24765-57-9
• EC Number: 000-000-0
• MDL Number: MFCD01863725
• Beilstein Number: 1699746
• PubChem SID: 24873760; 162079051
• PubChem CID: 4080430

CALCULATED PROPERTIES

• Acid pKa: 14.739236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.490368
• LogD (pH = 7.4): 2.490368
• Log P: 2.490368
• Molar Refractivity: 55.7843 cm^3
• Polarizability: 22.227657 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 41-43 °C(lit.)
• Boiling Point: 125-130°C/1mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: [CH3(CH2)3]2C(CH2OH)2

DETAILS

Sigma Aldrich - 514454

Packaging
25 g in glass bottle