Piperonal

Piperonal
Compound Structure:
Synonyms: PIPERONAL; 120-57-0; Heliotropine ;Piperonyl aldehyde ;Heliotropin
Compound ID: NMPC-1423
PubChem ID:

8438

Molecular Formula: C8H6O3
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C=O
InChIKey: SATCULPHIDQDRE-UHFFFAOYSA-N
About the compound:

Piperonal is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a member of benzodioxoles and an arenecarbaldehyde.

GHS Hazard Statements

H317 (96.78%): May cause an allergic skin reaction [Warning Sensitization, Skin]

First Aid

Eyes: If contact lenses are present, remove them. Flush the eyes with water or saline for 20-30 minutes while calling for medical help. Avoid using ointments or other medications unless instructed by a physician. Transport the victim to a hospital immediately after flushing, even if there are no symptoms.

Skin: Immediately rinse the affected skin with water, removing any contaminated clothing. Wash the skin thoroughly with soap and water. If symptoms like redness or irritation appear, seek medical advice immediately and be ready to go to the hospital.

Inhalation: Leave the contaminated area immediately and breathe fresh air. If symptoms such as wheezing or coughing occur, contact a physician and prepare for hospital transport. Rescuers should use proper respiratory protection, preferably a Self-Contained Breathing Apparatus (SCBA).

Ingestion: Do not induce vomiting. If the victim is conscious and not convulsing, give them water to dilute the chemical and call for medical help immediately. If the victim is unconscious or convulsing, keep their airway clear and position them with their head lower than the body. Transport to a hospital immediately (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

150.13 g/mol

XLogP3

1.1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

1

Exact Mass

150.031694049 g/mol

Monoisotopic Mass

150.031694049 g/mol

Topological Polar Surface Area

35.5Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

157

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Piperonal appears as colorless lustrous crystals. (NTP, 1992)

Boiling Point

263 °C

Melting Point

37 °C

Solubility 

Very soluble in ethanol; miscible with ethyl ether; soluble in acetone, chloroform

Vapor Pressure

0.01 [mmHg]

Source: PubChem       

Source Species: Artocarpus altilis.
Zanthoxylum zanthoxyloides
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