3-(4-Methoxyphenyl)prop-2-enal
PubChem CID
230995
Structure
Molecular Formula
Synonyms
- 3-(4-methoxyphenyl)prop-2-enal
- 2-Propenal, 3-(4-methoxyphenyl)-
- MFCD00017343
- 4-methoxy cinnamaldehyde
- (E)-para-methoxycinnamaldehyde
Molecular Weight
162.18 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-02-01
Description
2-Propenal, 3-(4-methoxyphenyl)- has been reported in Morina chinensis, Agastache rugosa, and other organisms with data available.
Chemical Structure Depiction
3-(4-methoxyphenyl)prop-2-enal
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
AXCXHFKZHDEKTP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=CC=C(C=C1)C=CC=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H10O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1963-36-6
1619932-83-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
162.18 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
162.068079557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
162.068079557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
155
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Accession ID
Authors
Kevin S. Jewell; Björn Ehlig; Arne Wick
Instrument
TripleTOF 6600 SCIEX
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10
Fragmentation Mode
CID
Column Name
Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
Retention Time
9.471 min
Precursor m/z
163.0754
Precursor Adduct
[M+H]+
Top 5 Peaks
163.078 999
164.0806 158
145.0668 57
55.0182 12
135.0824 12
License
dl-de/by-2-0
Accession ID
Authors
Kevin S. Jewell; Björn Ehlig; Arne Wick
Instrument
TripleTOF 6600 SCIEX
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20
Fragmentation Mode
CID
Column Name
Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
Retention Time
9.471 min
Precursor m/z
163.0754
Precursor Adduct
[M+H]+
Top 5 Peaks
145.067 999
55.0183 436
163.0777 426
105.0718 188
146.0694 161
License
dl-de/by-2-0
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
EPA TSCA Commercial Activity Status
2-Propenal, 3-(4-methoxyphenyl)-: ACTIVE
The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenal, 3-(4-methoxyphenyl)-
New Zealand EPA Inventory of Chemical Status
2-Propenal, 3-(4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Chemical Assessment
IMAP assessments - 2-Propenal, 3-(4-methoxyphenyl)-: Environment tier I assessment
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=AXCXHFKZHDEKTP-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Australian Industrial Chemicals Introduction Scheme (AICIS)2-Propenal, 3-(4-methoxyphenyl)-https://services.industrialchemicals.gov.au/search-assessments/2-Propenal, 3-(4-methoxyphenyl)-https://services.industrialchemicals.gov.au/search-inventory/
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-Methoxycinnamaldehydehttps://commonchemistry.cas.org/detail?cas_rn=1963-36-6
- EPA Chemicals under the TSCA2-Propenal, 3-(4-methoxyphenyl)-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- New Zealand Environmental Protection Authority (EPA)LICENSEThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.https://www.epa.govt.nz/about-this-site/general-copyright-statement/
- EPA DSSTox3-(4-Methoxyphenyl)prop-2-enalhttps://comptox.epa.gov/dashboard/DTXSID60859692
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/2-Propenal, 3-(4-methoxyphenyl)-https://www.wikidata.org/wiki/Q104667391LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- MassBank Europe4-Methoxycinnamaldehydehttps://massbank.eu/MassBank/Result.jsp?inchikey=AXCXHFKZHDEKTP-UHFFFAOYSA-N
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata3-(4-methoxyphenyl)-2-propenalhttps://www.wikidata.org/wiki/Q104667391
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388388470https://pubchem.ncbi.nlm.nih.gov/substance/388388470
CONTENTS