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Search term: C8H6O3
Found by empirical formula
Inherent Properties, Identifiers and References
ChemSpider ID: 8130
Empirical Formula: C8H6O3
Molecular Weight: 150.1314
Nominal Mass: 150 Da
Average Mass: 150.1314 Da
Monoisotopic Mass: 150.031694 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: O=Cc1ccc2OCOc2c1
InChI:
InChIKey: -
(Details...) Wikipedia Article(s)
Piperonal (heliotropine, protocatechuic aldehyde methylene ether) is an aromatic aldehyde that comes as transparent crystals, C8H6O3, and has a floral odor. It is used as flavoring and in perfume. It can be obtained by oxidation of piperonyl alcohol or piperic acid. It is also a minor natural component of the extract of vanilla. It may be used in the synthesis of 3,4-methylenedioxyamphetamine (MDA). In one synthetic path, nitroethane in a glacial acetic acid solution with an ammonium acetate catalyst yields a substituted nitrostyrene via a condensation reaction. This intermediate can then be reduced in the presence of a strong reducing agent such as lithium aluminium hydride (LiAlH4) to yield MDA. Read more... or Edit at Wikipedia...
(Details...) Original Reference(s)
Data Source External ID(s)
UsefulChem UC0142
(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3-Benzo​dioxole-5​-carbalde​hyde

1,3-Benzo​dioxole-5​-carboxal​dehyde

120-57-0 [RN]

204-409-7 [EINECS/ELINCS]

3,4-(Meth​ylenediox​y)benzald​ehyde

3,4-Methy​lenedioxy​benzaldeh​yde

5-Formyl-​1,3-benzo​dioxole

Benzaldeh​yde, 3,4-​(methylen​edioxy)-

Dioxymeth​yleneprot​ocatechui​c Aldehyde

Heliotrop​in [Wiki]

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(Details...) Predicted Properties
LogP: ACD/LogP: 1.05
ALOGPS: 0.79
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.05 ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 5.5): 3.7 ACD/BCF (pH 7.4): 3.7
ACD/KOC (pH 5.5): 88.76 ACD/KOC (pH 7.4): 88.76
#H bond acceptors: 3 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 35.53 Å2
Index of Refraction: 1.614 Molar Refractivity: 39.16 cm3
Molar Volume: 112.2 cm3 Polarizability: 15.52 10-24cm3
Surface Tension: 56.4 dyne/cm Density: 1.337 g/cm3
Flash Point: 103.6 °C Enthalpy of Vaporization: 50.11 kJ/mol
Boiling Point: 263.3 °C at 760 mmHg Vapour Pressure: 0.0104 mmHg at 25°C
(Details...) Spectra
Type: HNMR
Comments: Dr. Jean-Claude Bradley's laboratory at Drexel University
Type: HNMR