3-methylpentane-1,3,5-triol

• ChemBase ID: 144970
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: CC(CCO)(CCO)O
• Canonical SMILES: OCCC(CCO)(O)C
• InChI: InChI=1S/C6H14O3/c1-6(9,2-4-7)3-5-8/h7-9H,2-5H2,1H3
• InChIKey: AHHQDHCTHYTBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentane-1,3,5-triol
• IUPAC Traditional name: 3-methylpentane-1,3,5-triol
• Synonyms: 3-Methyl-1,3,5-pentanetriol; 3-甲基-1,3,5-戊三醇

Database IDs

• CAS Number: 7564-64-9
• EC Number: 231-466-5
• MDL Number: MFCD00059880
• Beilstein Number: 1900970
• PubChem SID: 162239182; 24869501
• PubChem CID: 24219

CALCULATED PROPERTIES

• Acid pKa: 14.827795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4385179
• LogD (pH = 7.4): -1.4385179
• Log P: -1.4385179
• Molar Refractivity: 34.8851 cm^3
• Polarizability: 13.6826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.112 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 80%
• Grade: technical grade
• Linear Formula: HOCH2CH2C(CH3)(OH)CH2CH2OH

DETAILS

Sigma Aldrich - 458767

Other Notes
Contains branched alkyl polyhydroxy alcohols
Packaging
250 mL in glass bottle