(E)-3,4-Methylenedioxycinnamaldehyde - CAS 58095-77-5
Catalog: |
BB060008 |
Product Name: |
(E)-3,4-Methylenedioxycinnamaldehyde |
CAS: |
58095-77-5 |
Synonyms: |
(E)-3-(1,3-Benzodioxol-5-yl)-2-propenal; (E)-3-(Benzo[d][1,3]dioxol-5-yl)acrylaldehyde;(E)-Piperonylprop-2-enal; trans-3-(1,3-Benzodioxol-5-yl)prop-2-enal |
IUPAC Name: | (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal |
Description: | (E)-3,4-Methylenedioxycinnamaldehyde is a proposed intermediate in the synthesis of 3-Hydroxyhispidin (H943133), a derivative of Hispidin. Hispidin (H436450) is a naturally occuring precursor to fungal luciferin responsible for luminosity in mushrooms. |
Molecular Weight: | 176.17 |
Molecular Formula: | C10H8O3 |
Canonical SMILES: | C1OC2=C(O1)C=C(C=C2)C=CC=O |
InChI: | InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+ |
InChI Key: | HZUFMSJUNLSDSZ-OWOJBTEDSA-N |
References: | Lee, Y. et al. Biol. Pharm. Bull., 31, 10 (1968); Purtov, K. et al. Angew. Chem. Int. Ed., 54, 8124 (2014). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 212 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 176.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.047344113 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 35.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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