5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

• ChemBase ID: 111069
• Molecular Formular: C19H30O5
• Molecular Mass: 338.4385
• Monoisotopic Mass: 338.20932406
• SMILES: CCCCOCCOCCOCc1cc2c(OCO2)cc1CCC
• Canonical SMILES: CCCCOCCOCCOCc1cc2OCOc2cc1CCC
• InChI: InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: FIPWRIJSWJWJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole
• IUPAC Traditional name: piperonyl butoxide
• Synonyms: Piperonyl butoxide; 2-(2-Butoxyethoxy)ethyl (6-propylpiperonyl) ether; 4,5-Methylenedioxy-2-propylbenzyldiethyleneglycol butyl ether; Piperonylbutoxide; PIPERONYL BUTOXIDE; 5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole; ENT-14250; Butacide; 3,4-亚甲二氧基-6-正丙基苄基正丁基二缩乙二醇醚; 增效醚; 胡椒基丁醚

Database IDs

• CAS Number: 51-03-6
• EC Number: 200-076-7
• MDL Number: MFCD00005842
• Beilstein Number: 288063
• PubChem SID: 162103042; 24869144; 24857511; 24899070
• PubChem CID: 5794
• CHEMBL: 1201131
• KEGG ID: C18880
• Wikipedia Title: Piperonyl_butoxide

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1047626
• LogD (pH = 7.4): 4.1047626
• Log P: 4.1047626
• Molar Refractivity: 93.5958 cm^3
• Polarizability: 36.88993 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform; Ethanol; Methanol,
• Apperance: Pale Yellow Oil
• Boiling Point: 155 °C/0.3 mmHg(lit.); 155°C/0.3mm; 180 °C (0.13 kPa); 180°C
• Flash Point: 170 °C; 171 °C; 171°C(340°F); 339.8 °F
• Density: 1.05 g/cm^3; 1.05 g/ml; 1.059; 1.059 g/mL at 25 °C(lit.)
• Refractive Index: 1.4980; n20/D 1.498(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: XS8050000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 50/53; 51/53; R:27
• Safety Statements: 57-60; 60; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H331-H410; H411-H401
• GHS Precautionary statements: P261-P273-P311-P501; P273-P391-P501A
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 80%; 90%
• Grade: analytical standard; PESTANAL®, analytical standard; technical grade
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C19H30O5

DETAILS

MP Biomedicals - 05217595

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 291102

Packaging
100 mL in glass bottle

Sigma Aldrich - 45626

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P490200

Insecticide synergist, especially for pyrethroids and rotenone.

REFERENCES

• Gaines, T. B., et al.; Toxicol. Appl. Pharmacol., 14, 515 (1969)