prop-2-en-1-yl 2-methylbut-2-enoate

• ChemBase ID: 144902
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C/C=C(\C)/C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)/C(=C/C)/C
• InChI: InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3
• InChIKey: ODOZNBUSHKFCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-methylbut-2-enoate
• IUPAC Traditional name: prop-2-en-1-yl 2-methylbut-2-enoate
• Synonyms: Allyl tiglate; 惕各酸烯丙酯

Database IDs

• CAS Number: 7493-71-2
• EC Number: 231-333-1
• MDL Number: MFCD00016635
• PubChem SID: 162239114; 24900818
• PubChem CID: 5364729
• FEMA ID: 2043
• Council of Europe Number: 2183
• Flavis Number: 9.493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.42561
• LogD (pH = 7.4): 2.42561
• Log P: 2.42561
• Molar Refractivity: 41.2538 cm^3
• Polarizability: 15.744822 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 140 °F; 60 °C
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)
• Organoleptic: berry; jam; green

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Linear Formula: CH3CH=C(CH3)CO2CH2CH=CH2

DETAILS

Sigma Aldrich - W204307

Packaging
Packaged in glass bottles