pentane-1,5-diol

• ChemBase ID: 106220
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: OCCCCCO
• Canonical SMILES: OCCCCCO
• InChI: InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
• InChIKey: ALQSHHUCVQOPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,5-diol
• IUPAC Traditional name: 1,5-pentanediol
• Synonyms: 1,5-Pentanediol; Pentylene glycol; Pentamethylene glycol; 1,5-Dihydroxypentane; 1,5-Pentanediol; Pentane-1,5-diol; 1,5-PENTANEDIOL, CERTIFIED GRADE; 1,5 Pentanediol; 五亚甲基二醇; 1,5-戊二醇

Database IDs

• CAS Number: 111-29-5
• EC Number: 203-854-4
• MDL Number: MFCD00002978
• Beilstein Number: 1560130
• Merck Index: 147117
• PubChem SID: 24887075; 24898868; 162087288
• PubChem CID: 8105
• CHEMBL: 448289
• Chemspider ID: 13839441
• Wikipedia Title: 1,5-Pentanediol

CALCULATED PROPERTIES

• Acid pKa: 16.843893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18678802
• LogD (pH = 7.4): -0.18678801
• Log P: -0.18678801
• Molar Refractivity: 28.6646 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Melting Point: -16°C; -18°C
• Boiling Point: 241-242°C; 242 °C(lit.); 242°C
• Flash Point: 129°C(264°F); 136 °C; 276.8 °F
• Auto Ignition Point: 635 °F
• Density: 0.992; 0.994 g/mL at 25 °C; 0.994 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.450; n20/D 1.450(lit.)
• Vapor Pressure: <0.01 mmHg ( 20 °C)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: SA0480000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• NFPA704:
  

  1

  2

  0
• Explode Limits: 13.2 %
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 96%; 97%
• Grade: purum
• Linear Formula: HO(CH2)5OH

DETAILS

Sigma Aldrich - P7703

Packaging
1 kg in poly bottle
100, 500 g in poly bottle