CAS 326-56-7 Methyl piperonylate (HCID 67590)

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Basic information

CAS: 326-56-7
Standard SMILES: COC(=O)c1ccc2c(c1)OCO2
InChIKey: QCHGUEIECOASJU-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Overview

structure

Names & identifiers

Preferred name: Methyl piperonylate
IUPAC: methyl 1,3-benzodioxole-5-carboxylate
English name: methyl 1,3-benzodioxole-5-carboxylate
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

326-56-7Methyl 1,3-benzodioxole-5-carboxylateMethyl piperonylate1,3-Benzodioxole-5-carboxylic acid, methyl esterPiperonylic acid, methyl esterVAB2E5C0S5NSC-21790DTXSID2059809RefChem:158006DTXCID1038539206-309-9methyl benzo[d][1,3]dioxole-5-carboxylate

Show more names

AI330387AI3 30387Methyl heliotropinate1,3-Benzodioxole-5-carboxylic acid methyl ester

methyl 2H-1,3-benzodioxole-5-carboxylateMethyl 3,4-methylenedioxybenzoateMFCD00030273METHYL BENZO(D)(1,3)DIOXOLE-5-CARBOXYLATEEINECS 206-309-9NSC 21790AI3-30387UNII-VAB2E5C0S5

Database identifiers

CAS: 326-56-7
PubChem CID: 67590
DTXSID: DTXSID2059809
ChEMBL: CHEMBL2252109
UNII: VAB2E5C0S5
EC Number: 206-309-9
Nikkaji

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 204

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 50 °C · 50°C
Boiling point: 272.96 °C · 272.96°C (rough estimate)
Density: 1.2933 · 1.2933 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: 2 · 2-8°C
Appearance: Off-white to light yellow Solid
LogP: 1.376 · 1.376 (est)
FDA UNII: 2 E5C0S5 · VAB2E5C0S5
EPA Substance Registry System: 1 · 1,3-Benzodioxole-5-carboxylic acid, methyl ester (326-56-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.