hex-5-en-2-one

• ChemBase ID: 151308
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)C
• InChI: InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
• InChIKey: RNDVGJZUHCKENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-2-one
• IUPAC Traditional name: 1-hexen-5-one
• Synonyms: Allylacetone; 5-Hexen-2-one; 烯丙基丙酮; 5-己烯-2-酮

Database IDs

• CAS Number: 109-49-9
• EC Number: 203-675-1
• MDL Number: MFCD00008793
• Beilstein Number: 1699137
• PubChem SID: 24895450; 162245464
• PubChem CID: 7989

CALCULATED PROPERTIES

• Acid pKa: 19.599
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.391965
• LogD (pH = 7.4): 1.391965
• Log P: 1.391965
• Molar Refractivity: 30.0678 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: 127-128°C; 128-129 °C(lit.)
• Flash Point: 23°C(73°F); 24 °C; 75.2 °F
• Density: 0.847; 0.847 g/mL at 25 °C(lit.)
• Refractive Index: 1.4200; n20/D 1.419(lit.)

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 98+%; 99%
• Linear Formula: CH3COCH2CH2CH=CH2

DETAILS

Sigma Aldrich - H13001

Packaging
5, 25, 100 g in glass bottle