(4E)-hex-4-en-3-one

• ChemBase ID: 147328
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CCC(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)CC
• InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
• InChIKey: FEWIGMWODIRUJM-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-hex-4-en-3-one; hex-4-en-3-one
• IUPAC Traditional name: 4-hexen-3-one
• Synonyms: 4-Hexen-3-one, predominantly trans; 4-Hexen-3-one, predominantly trans; 4-Hexen-3-one; 4-己烯-3-酮，主要为反式; 4-己烯-3-酮，主要为反式; 4-己烯-3-酮

Database IDs

• CAS Number: 2497-21-4
• EC Number: 219-681-2
• MDL Number: MFCD00010631
• PubChem SID: 162241518; 24901660; 24856032
• PubChem CID: 5365811
• FEMA ID: 3352
• Council of Europe Number: 718
• Flavis Number: 7.048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9497436
• LogD (pH = 7.4): 1.9497436
• Log P: 1.9497436
• Molar Refractivity: 31.1429 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-137 °C(lit.); 135-137°C; 136-137 °C
• Flash Point: 34 °C; 34°C(93°F); 93.2 °F
• Density: 0.858; 0.858 g/mL at 25 °C; 0.858 g/mL at 25 °C(lit.)
• Refractive Index: 1.44; n20/D 1.44; n20/D 1.44(lit.)
• Organoleptic: ethereal

Safety Information

• RTECS: MP8659900
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-22-36/37/38
• Safety Statements: 16-26-36/37/39; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H226-H302-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• 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: ≥90%; ≥92%; 98%, trans-isomer >95%
• Grade: Halal; NI
• Linear Formula: CH3CH=CHCOC2H5

DETAILS

Sigma Aldrich - W335207

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 264733

Packaging
10 g in glass bottle