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

• ChemBase ID: 112721
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: CC(=O)OCc1ccc2OCOc2c1
• Canonical SMILES: CC(=O)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
• InChIKey: PFWYHTORQZAGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ylmethyl acetate
• IUPAC Traditional name: piperonyl acetate
• Synonyms: PIPERONYLACETATE; Piperonyl acetate; 胡椒醇醋酸酯

Database IDs

• CAS Number: 326-61-4
• EC Number: 206-312-5
• MDL Number: MFCD00014574
• PubChem SID: 24901390; 24860504; 162098250
• PubChem CID: 9473
• FEMA ID: 2912
• Council of Europe Number: 2068
• Flavis Number: 9.22

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.270255
• LogD (pH = 7.4): 1.270255
• Log P: 1.270255
• Molar Refractivity: 47.7923 cm^3
• Polarizability: 19.120186 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.227 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5265(lit.)
• Organoleptic: cherry; strawberry

Safety Information

• RTECS: AI9050000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C10H10O4

DETAILS

MP Biomedicals - 05225500

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 337919

Packaging
25 g in glass bottle

Sigma Aldrich - W291218

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