2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 109302
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: O=Cc1ccc2OCOc2c1
• Canonical SMILES: O=Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
• InChIKey: SATCULPHIDQDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: piperonal
• Synonyms: HELIOTROPINE; benzo[d][1,3]dioxole-5-carbaldehyde; 1,3-Benzodioxole-5-carboxaldehyde; 3,4-(Methylenedioxy)benzaldehyde; Piperonal; Heliotropin; Heliotropine; Piperonyl aldehyde; Protocatechuic aldehyde methylene ether; 3,4-methylenedioxybenzaldehyde;; Piperonal; 1,3-Benzodioxol-5-carboxaldehyde; 2H-Benzo[3,4-d]-1,3-dioxolan-5-ylformaldehyde; 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; NSC 26826; Piperonaldehyde; Piperonylaldehyde; 3,4-亚甲二氧苯甲醛; 天芥菜精; 洋茉莉醛; 胡椒醛; 胡椒碱

Database IDs

• CAS Number: 120-57-0
• EC Number: 204-409-7
• MDL Number: MFCD00005828
• Beilstein Number: 131691
• Merck Index: 147475
• PubChem SID: 24901389; 162096113; 24887359; 24898571
• PubChem CID: 8438
• CHEMBL: 271663
• Chemspider ID: 13859497
• FEMA ID: 2911
• Unique Ingredient Identifier: KE109YAK00
• Wikipedia Title: Piperonal
• Council of Europe Number: 104
• Flavis Number: 5.016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3089817
• LogD (pH = 7.4): 1.3089817
• Log P: 1.3089817
• Molar Refractivity: 38.4089 cm^3
• Polarizability: 14.714053 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear; Soluble in 500 parts in water
• Apperance: Colorless crystals
• Melting Point: 35°C; 35-37°C; 35-39 °C(lit.); 36-37 °C; 37°C
• Boiling Point: 262-264°C; 263°C; 264 °C(lit.); 264°C
• Flash Point: >113 °C; >235.4 °F; 121°C(249°F)
• Density: 1.337 g/cm^3
• Vapor Pressure: 1 mmHg ( 87 °C)
• Organoleptic: almond; anise; balsam; berry; cherry; creamy; floral; raspberry; sweet; vanilla; violet; herbaceous; wine-like; woody

Safety Information

• Storage Warning: Air & Light Sensitive
• RTECS: TO1575000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38; 38-52/53
• Safety Statements: 26-36/37; 61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• LD50: 2700 mg/kg (orally in rats)
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C8H6O3

DETAILS

MP Biomedicals - 05210547

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P49104

Packaging
25, 100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W291102

Biochem/physiol Actions
Taste at 10-50 ppm
Other Notes
Natural occurrence: Tahitian vanilla, camphor wood, violet flowers, burley tobacco, dill and sherry.
Packaging
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25, 50 kg in fiber drum

Sigma Aldrich - 80820

Other Notes
Sales restrictions may apply

Toronto Research Chemicals - P490050

Piperonal is an impurity of Tadalafil (T004500). Tadalafil impurity A.