hex-1-en-3-one

• ChemBase ID: 302058
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCCC(=O)C=C
• Canonical SMILES: CCCC(=O)C=C
• InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
• InChIKey: JTHNLKXLWOXOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-1-en-3-one
• IUPAC Traditional name: hex-1-en-3-one
• Synonyms: n-Propyl vinyl ketone; 1-Hexen-3-one; 1-己烯-3-酮

Database IDs

• CAS Number: 1629-60-3
• EC Number: 216-625-9
• MDL Number: MFCD00051563
• Beilstein Number: 1740796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0076773
• LogD (pH = 7.4): 2.0076773
• Log P: 2.0076773
• Molar Refractivity: 30.0704 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-129°C
• Flash Point: 22°C(71°F)
• Density: 0.840
• Refractive Index: 1.4275

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 90+%, stab. with 0.5% 4-methoxyphenol