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120-57-0 molecular structure
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2H-1,3-benzodioxole-5-carbaldehyde

ChemBase ID: 109302
Molecular Formular: C8H6O3
Molecular Mass: 150.13144
Monoisotopic Mass: 150.03169405
SMILES and InChIs

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

Cite this record

CBID:109302 http://www.chembase.cn/molecule-109302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
120-57-0
EC Number
204-409-7
MDL Number
MFCD00005828
Beilstein Number
131691
Merck Index
147475
PubChem SID
24901389
162096113
24898571
24887359
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3089817  LogD (pH = 7.4) 1.3089817 
Log P 1.3089817  Molar Refractivity 38.4089 cm3
Polarizability 14.714053 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
methanol: soluble0.1 g/mL, clear expand Show data source
Soluble in 500 parts in water expand Show data source
Apperance
Colorless crystals expand Show data source
Melting Point
35°C expand Show data source
35-37°C expand Show data source
35-39 °C(lit.) expand Show data source
36-37 °C expand Show data source
37°C expand Show data source
Boiling Point
262-264°C expand Show data source
263°C expand Show data source
264 °C(lit.) expand Show data source
264°C expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
121°C(249°F) expand Show data source
Density
1.337 g/cm3 expand Show data source
Vapor Pressure
1 mmHg ( 87 °C) expand Show data source
Organoleptic
almond; anise; balsam; berry; cherry; creamy; floral; raspberry; sweet; vanilla; violet; herbaceous; wine-like; woody expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
TO1575000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
38 expand Show data source
38-52/53 expand Show data source
Safety Statements
26-36/37 expand Show data source
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
LD50
2700 mg/kg (orally in rats) expand Show data source
GHS Hazard statements
H315 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (182.60) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05210547 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P49104 external link
Packaging
25, 100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - W291102 external link
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 external link
Other Notes
Sales restrictions may apply
Toronto Research Chemicals - P490050 external link
Piperonal is an impurity of Tadalafil (T004500). Tadalafil impurity A.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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