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Basic Information
CAS No.: 40527-42-2
Name: HELIOTROPINE DIETHYL ACETAL
Article Data: 10
Molecular Structure:
Molecular Structure of 40527-42-2 (HELIOTROPINE DIETHYL ACETAL)
Formula: C12H16 O4
Molecular Weight: 224.257
Synonyms: Piperonal,diethyl acetal (6CI); Toluene, a,a-diethoxy-3,4-methylenedioxy-(5CI); NSC 20028
EINECS: 254-956-0
Density: 1.141 g/cm3
Boiling Point: 276.7 °C at 760 mmHg
Flash Point: 98.9 °C
Safety: Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 36.92000
LogP: 2.48690
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Chemistry

Product Name: Piperonal diethyl acetal (CAS NO.40527-42-2)


Molecular Formula: C12H16O4
Molecular Weight: 224.25g/mol
Mol File: 40527-42-2.mol
Einecs: 254-956-0
Boiling point: 276.7 °C at 760 mmHg
Flash Point: 98.9 °C
Density: 1.141 g/cm3
Surface Tension: 40.8 dyne/cm
Enthalpy of Vaporization: 49.45 kJ/mol
Vapour Pressure: 0.00796 mmHg at 25°C
XLogP3-AA: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of Piperonal diethyl acetal (CAS NO.40527-42-2):
  IUPAC Name: 5-(diethoxymethyl)-1,3-benzodioxole
  Canonical SMILES: CCOC(C1=CC2=C(C=C1)OCO2)OCC
  InChI: InChI=1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3 
  InChIKey: YDQLGNDCYHZHEE-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 396, 1955.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Piperonal diethyl acetal ,its CAS NO. is 40527-42-2,the synonyms is AI3-19955 ; BRN 0085612 ; EINECS 254-956-0 ; Heliotropin DEA ; NSC 20028 ; 1,3-Benzodioxole, 5-(diethoxymethyl)- ; 5-Diethoxymethyl-1,3-benzodioxole .