prop-2-en-1-yl but-2-enoate

• ChemBase ID: 107677
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C/C=C/C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)/C=C/C
• InChI: InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3
• InChIKey: WNJBUWVXSNLWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl but-2-enoate; prop-2-en-1-yl (2E)-but-2-enoate
• IUPAC Traditional name: prop-2-en-1-yl but-2-enoate; prop-2-en-1-yl (2E)-but-2-enoate
• Synonyms: ALLYL CROTONATE; Crotonic acid allyl ester; Allyl crotonate; 2-丁烯酸烯丙酯

Database IDs

• CAS Number: 20474-93-5
• EC Number: 243-845-2
• MDL Number: MFCD00026990
• Beilstein Number: 1751826
• PubChem SID: 162093757
• PubChem CID: 5354763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0300596
• LogD (pH = 7.4): 2.0300596
• Log P: 2.0300596
• Molar Refractivity: 36.8967 cm^3
• Polarizability: 13.9035225 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-65°C/20mm
• Flash Point: 48°C(118°F)
• Density: 0.944
• Refractive Index: 1.4465

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05204569

MP Biomedicals Rare Chemical collection