propan-2-yl 2-methylbut-2-enoate

• ChemBase ID: 150383
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C/C=C(\C)/C(=O)OC(C)C
• Canonical SMILES: C/C=C(/C(=O)OC(C)C)\C
• InChI: InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3
• InChIKey: VUPBIVVRPJDWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-methylbut-2-enoate
• IUPAC Traditional name: isopropyl 2-methylbut-2-enoate
• Synonyms: Isopropyl tiglate; 惕各酸异丙酯

Database IDs

• CAS Number: 1733-25-1
• EC Number: 217-067-9
• MDL Number: MFCD00016631
• PubChem SID: 24901569; 162244544
• PubChem CID: 5367745
• FEMA ID: 3229
• Council of Europe Number: 10733
• Flavis Number: 9.513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4677432
• LogD (pH = 7.4): 2.4677432
• Log P: 2.4677432
• Molar Refractivity: 41.2585 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 123.8 °F; 51 °C
• Density: 0.896 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Organoleptic: minty; sweet

Safety Information

• RTECS: EM9254500
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• 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

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Linear Formula: CH3CH=C(CH3)CO2CH(CH3)2

DETAILS

Sigma Aldrich - W322903

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