2-methylpropyl (2E)-but-2-enoate

• ChemBase ID: 147102
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C/C=C/C(=O)OCC(C)C
• Canonical SMILES: C/C=C/C(=O)OCC(C)C
• InChI: InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
• InChIKey: XDOWKOALJBOBBL-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (2E)-but-2-enoate
• IUPAC Traditional name: 2-methylpropyl (2E)-but-2-enoate
• Synonyms: Isobutyl crotonate; Isobutyl trans-2-butenoate; 巴豆酸异丁酯; 2-丁烯酸异丁酯

Database IDs

• CAS Number: 73545-15-0
• MDL Number: MFCD00036651
• PubChem SID: 162241293; 24901702
• PubChem CID: 5365793
• FEMA ID: 3432
• Council of Europe Number: 10706
• Flavis Number: 9.273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5431128
• LogD (pH = 7.4): 2.5431128
• Log P: 2.5431128
• Molar Refractivity: 41.4782 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171 °C(lit.)
• Flash Point: 131 °F; 55 °C
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)
• Organoleptic: fruity

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3272 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC

Product Information

• Purity: ≥98%
• Grade: Kosher; NI
• Linear Formula: CH3CH=CHCO2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W343218

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum