2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate

• ChemBase ID: 145077
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CC(C)C(=O)OCc1ccc2c(c1)OCO2
• Canonical SMILES: O=C(C(C)C)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3
• InChIKey: RQULTIASPCVEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
• Synonyms: Isobutyric acid 3,4-methylenedioxybenzyl ester; Piperonyl isobutyrate; Isobutyric acid piperonyl ester; 3,4-Methylenedioxybenzyl isobutyrate; 异丁酸胡椒酯

Database IDs

• CAS Number: 5461-08-5
• EC Number: 226-745-3
• MDL Number: MFCD00005826
• PubChem SID: 162239287; 24901391
• PubChem CID: 62580
• FEMA ID: 2913
• Council of Europe Number: 305
• Flavis Number: 9.430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.513777
• LogD (pH = 7.4): 2.513777
• Log P: 2.513777
• Molar Refractivity: 56.9937 cm^3
• Polarizability: 22.783009 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92 °C/0.005 mmHg(lit.); 91-92°C/0.005mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.154; 1.154 g/mL at 25 °C(lit.)
• Refractive Index: 1.5120; n20/D 1.511(lit.)
• Organoleptic: berry; jam

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C12H14O4

DETAILS

Sigma Aldrich - W291307

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle