pentane-2,4-diol

• ChemBase ID: 74444
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: OC(CC(C)O)C
• Canonical SMILES: CC(CC(O)C)O
• InChI: InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
• InChIKey: GTCCGKPBSJZVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-2,4-diol
• IUPAC Traditional name: 2,4-pentanediol
• Synonyms: 2,4-Pentanediol; 2,4-Pentanediol; 2,4-Pentanediol, (±) + meso; 2,4-戊二醇; 2,4-戊二醇,(+/-) + meso

Database IDs

• CAS Number: 625-69-4
• EC Number: 210-907-5
• MDL Number: MFCD00004549
• Beilstein Number: 969186
• PubChem SID: 24849587; 162039363
• PubChem CID: 12262

CALCULATED PROPERTIES

• Acid pKa: 15.279934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31556928
• LogD (pH = 7.4): -0.3155693
• Log P: -0.31556928
• Molar Refractivity: 28.2566 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-201°C; 201-202 °C(lit.)
• Flash Point: 101 °C; 101°C(213°F); 213.8 °F
• Density: 0.95 g/mL at 25 °C(lit.); 0.955
• Refractive Index: 1.4350; n20/D 1.435(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: SA0490000
• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CH(OH)CH2CH(OH)CH3

DETAILS

MP Biomedicals - 05217301

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156019

Packaging
10, 50 g in glass bottle