penta-3,4-dien-1-ol

• ChemBase ID: 144276
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: C=C=CCCO
• Canonical SMILES: OCCC=C=C
• InChI: InChI=1S/C5H8O/c1-2-3-4-5-6/h3,6H,1,4-5H2
• InChIKey: WHQNQGMPXBYFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: penta-3,4-dien-1-ol
• IUPAC Traditional name: penta-3,4-dien-1-ol
• Synonyms: 5-Hydroxy-1,2-pentadiene; 3,4-Pentadien-1-ol

Database IDs

• CAS Number: 5557-87-9
• MDL Number: MFCD09869675
• PubChem SID: 162238491
• PubChem CID: 11051574

CALCULATED PROPERTIES

• Acid pKa: 16.644815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.738256
• LogD (pH = 7.4): 0.738256
• Log P: 0.738256
• Molar Refractivity: 26.4607 cm^3
• Polarizability: 9.768591 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 0.894 g/mL at 25 °C
• Refractive Index: n20/D 1.476

Safety Information

• German water hazard class: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C5H8O

DETAILS

Sigma Aldrich - 736872

Packaging
500 mg in glass bottle