propyl 2-methylbut-2-enoate

• ChemBase ID: 140221
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCOC(=O)/C(=C/C)/C
• Canonical SMILES: CCCOC(=O)/C(=C/C)/C
• InChI: InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3
• InChIKey: RZWMDOQSXWAAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-methylbut-2-enoate
• IUPAC Traditional name: propyl 2-methylbut-2-enoate
• Synonyms: Propyl trans-2-methyl-2-butenoate; Propyl tiglate; 反式-2-甲基-2-丁烯酸丙酯; 惕各酸丙酯

Database IDs

• CAS Number: 61692-83-9
• EC Number: 262-906-4
• MDL Number: MFCD00016642
• PubChem SID: 24902002; 162234465
• PubChem CID: 5367762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5736904
• LogD (pH = 7.4): 2.5736904
• Log P: 2.5736904
• Molar Refractivity: 41.3637 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: 176-180 °C(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 0.904 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4371(lit.)
• Organoleptic: apple; 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

Product Information

• Purity: ≥98%
• Linear Formula: CH3CH=C(CH3)CO2CH2CH2CH3