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Piperonal

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Name

Piperonal

EINECS 204-409-7
CAS No. 120-57-0 Density 1.337 g/cm3
PSA 35.53000 LogP 1.22780
Solubility Slightly soluble in water Melting Point 35-39 °C(lit
Formula C8H6O3 Boiling Point 263.3 °C at 760 mmHg
Molecular Weight 150.134 Flash Point 103.6 °C
Transport Information N/A Appearance white crystalline solid
Safety 61-24/25 Risk Codes 38-52/53
Molecular Structure Molecular Structure of 120-57-0 (Piperonyl aldehyde) Hazard Symbols IrritantXi
Synonyms

1,3-Benzodioxole-5-carboxaldehyde;2H-Benzo[3,4-d]-1,3-dioxolan-5-ylformaldehyde;3,4-(Methylenedioxy)benzaldehyde;3,4-Dihydroxybenzaldehyde methylene ketal;3,4-Dimethylenedioxybenzaldehyde;5-Formyl-1,3-benzodioxolane;5-Formyl-1,3-benzodioxole;5-Formylbenzodioxole;Benzo[1,3]dioxole-5-carbaldehyde;Benzo[d][1,3]dioxole-5-carboxaldehyde;Geliotropin;Heliotropin;Heliotropine;NSC 26826;Piperonaldehyde;Piperonylaldehyde;Protocatechuic aldehyde methylene ether;benzo[d][1,3]dioxole-5-carbaldehyde;

Article Data 309

Piperonal Consensus Reports

Reported in EPA TSCA Inventory.

Piperonal Specification

 The Piperonal, with the CAS registry number 120-57-0,is also known as 3,4-Methylenedioxybenzaldehyde; Piperonal. It belongs to the product categories of Carbonyl Compounds;Chemical Synthesis;Organic Building Blocks. Its EINECS number is 204-409-7. This chemical's molecular formula is C8H6O3 and molecular weight is 150.13. What's more,Its systematic name is Piperonal.It is a colorless iustrous crystals which is stable,combustible,incompatible with strong oxidizing agents,bases,but air and light sensitive.And it is commonly used for the preparation of floral and fantasy-type flavor, and also used for the electroplating. Piperonal can be obtained by oxidation of piperonyl alcohol or the reduction of piperic acid.

Physical properties about Piperonal are:
(1)ACD/LogP:  1.05; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  1.05; (4)ACD/LogD (pH 7.4):  1.05; (5)ACD/BCF (pH 5.5):  3.70; (6)ACD/BCF (pH 7.4):  3.70; (7)ACD/KOC (pH 5.5):  88.76; (8)ACD/KOC (pH 7.4):  88.76; (9)#H bond acceptors:  3; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  1; (12)Index of Refraction:  1.615; (13)Molar Refractivity:  39.167 cm3; (14)Molar Volume:  112.277 cm3; (15)Surface Tension:  56.4039993286133 dyne/cm; (16)Density:  1.337 g/cm3; (17)Flash Point:  103.641 °C; (18)Enthalpy of Vaporization:  50.111 kJ/mol; (19)Boiling Point:  263.286 °C at 760 mmHg; (20)Vapour Pressure:  0.00999999977648258 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:c1cc2c(cc1C=O)OCO2;
(2)Std. InChI:InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2;
(3)Std. InChIKey:SATCULPHIDQDRE-UHFFFAOYSA-N.

Safety Information of Piperonal:
The Piperonal is Irritating to skin and harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So it should be avoid release to the environment. Refer to special instructions / safety data sheets. When you use it ,you should avoid contact with skin and eyes.

The toxicity data of Piperonal are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 480mg/kg (480mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 43, Pg. 370, 1954.
rat LD50 oral 2700mg/kg (2700mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: ATAXIA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toxicology and Applied Pharmacology. Vol. 6, Pg. 378, 1964.
rat LD50 skin > 5mg/kg (5mg/kg)   National Technical Information Service. Vol. OTS0535062,
rat LDLo intraperitoneal 1500mg/kg (1500mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896