pentane-1,4-diol

• ChemBase ID: 148721
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CC(CCCO)O
• Canonical SMILES: OCCCC(O)C
• InChI: InChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3
• InChIKey: GLOBUAZSRIOKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,4-diol
• IUPAC Traditional name: 1,4-dihydroxypentane
• Synonyms: 1,4-Pentanediol; 1,4-戊二醇

Database IDs

• CAS Number: 626-95-9
• EC Number: 210-973-5
• MDL Number: MFCD00004560
• PubChem SID: 24851635; 162242896
• PubChem CID: 79083

CALCULATED PROPERTIES

• Acid pKa: 15.487163
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21478164
• LogD (pH = 7.4): -0.21478166
• Log P: -0.21478164
• Molar Refractivity: 28.4824 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73 °C/0.03 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3CH(OH)(CH2)3OH

DETAILS

Sigma Aldrich - 194182

Packaging
5 g in glass bottle