prop-2-en-1-yl 3-oxobutanoate

• ChemBase ID: 123373
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C(C(=O)OCC=C)C(=O)C
• Canonical SMILES: C=CCOC(=O)CC(=O)C
• InChI: InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
• InChIKey: AXLMPTNTPOWPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 3-oxobutanoate
• IUPAC Traditional name: prop-2-en-1-yl 3-oxobutanoate
• Synonyms: allyl 3-oxobutanoate; Acetoacetic acid allyl ester; AC-allyl; Allyl acetoacetate; 烯丙基丙酮; 乙酰乙酸烯丙酯

Database IDs

• CAS Number: 1118-84-9
• EC Number: 214-269-9
• MDL Number: MFCD00009811
• Beilstein Number: 1758569
• PubChem SID: 24855276; 162217726; 24846840
• PubChem CID: 70701

CALCULATED PROPERTIES

• Acid pKa: 10.392428
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.10898
• LogD (pH = 7.4): 1.108544
• Log P: 0.87565213
• Molar Refractivity: 36.4707 cm^3
• Polarizability: 14.252628 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -85°C
• Boiling Point: 194-195 °C/737 mmHg(lit.); 194-196°C
• Flash Point: 152.6 °F; 67 °C; 75°C(167°F)
• Density: 1.037; 1.037 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.439(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-24-36/38; 22-24-38
• Safety Statements: 23-26-27-36/37/39-45; 36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H315; H311-H302-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P361-P302+P352-P405-P501A; P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥98.5% (GC); 98%
• Grade: produced by Wacker
• Linear Formula: CH3COCH2COOCH2CH=CH2

DETAILS

Sigma Aldrich - 10893

Other Notes
prices for bulk quantities on request

Sigma Aldrich - 254959

Packaging
100 g in glass bottle