ContaminantDB: 2-Pentyl-3-phenyl-2-propenal

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:21:48 UTC

Update Date

2026-05-14 19:41:43 UTC

Accession Number

CHEM003864

Identification

Common Name

2-Pentyl-3-phenyl-2-propenal

Class

Small Molecule

Description

2-Pentyl-3-phenyl-2-propenal is a flavouring ingredient 2-pentyl-3-phenyl-2-propenal belongs to the family of Cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Aldehyde
Ester
Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha-Pentylcinnamaldehyde	Kegg
a-Pentylcinnamaldehyde	Generator
Α-pentylcinnamaldehyde	Generator
a-Amylcinnamaldehyde	HMDB
Α-amylcinnamaldehyde	HMDB
alpha-Amylcinnamic aldehyde	HMDB
2-Pentylcinnamaldehyde	HMDB
(2Z)-2-Benzylideneheptanal	HMDB
(2Z)-2-Pentyl-3-phenyl-2-propenal	HMDB
2-(Phenylmethylene)-heptanal	HMDB
2-(Phenylmethylene)heptanal	HMDB
2-(Phenylmethylene)heptanal, 9ci	HMDB
2-Benzylidene-heptanal	HMDB
2-Benzylideneheptanal	HMDB
2-Propenal, 3-phenyl-, monopentyl deriv	HMDB
a-Pentyl-b-phenylacrolein	HMDB
a-Pentylcinnamaldehyde, 8ci	HMDB
alpha-Amyl cinnamaldehyde	HMDB
alpha-Amyl-alpha-amylcinnamaldehyde	HMDB
alpha-Amyl-beta-phenylacrolein	HMDB
alpha-Amylcinnamaldehyde	HMDB
alpha-Amylcinnamicaldehyde	HMDB
alpha-N-Amylcinnamaldehyde	HMDB
alpha-N-Amylcinnamic aldehyde	HMDB
alpha-Pentyl-beta-phenylacrolein	HMDB
alpha-Pentyl-cinnamaldehyde	HMDB
Amyl cinnamal	HMDB
Amyl cinnamic aldehyde	HMDB
Amylcinnamal	HMDB
Amylcinnamaldehyde	HMDB
Amylcinnamic acid aldehyde	HMDB
Amylcinnamic aldehyde	HMDB
FEMA 2061	HMDB
Flomine	HMDB
Heptanal, 2-(phenylmethylene)	HMDB
Jasmal	HMDB
Jasminal	HMDB
Jasminaldehyde	HMDB
Jasmine aldehyde	HMDB
Pentylcinnamaldehyde	HMDB
Pentyl cinnamaldehyde	HMDB

Chemical Formula

C₁₄H₁₈O

Average Molecular Mass

202.292 g/mol

Monoisotopic Mass

202.136 g/mol

CAS Registry Number

122-40-7

IUPAC Name

(2Z)-2-(phenylmethylidene)heptanal

Traditional Name

amyl cinnamic aldehyde

SMILES

CCCCC\C(C=O)=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+

InChI Key

HMKKIXGYKWDQSV-SDNWHVSQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Benzenoid
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamaldehydes (CHEBI:32318 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	80 °C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0069 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.15	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.9 m³·mol⁻¹	ChemAxon
Polarizability	24.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-016u-6910000000-76423c557f3f4dd7528d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-9810000000-5d50147550573496265f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1390000000-ca55afbc23de86cbd2c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zml-9620000000-1f4c1daee5177bed977e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-7ed528bae1e65bf01302	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-aac6ad0789512ca03c13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0950000000-e06e3c42a256d36ea1cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-4900000000-f5943dbfda6753242ead	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1690000000-d3d5e2fec8076647fbda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5390000000-843a38d8d2580a4cccb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-6900000000-dd30a61af9f6506cb016	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2490000000-7f7af5c4015607415557	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9510000000-dbe3977208f978e698c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-8900000000-e1178a4f97d239e6ecbe	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0gdi-4910000000-4ce2bc2a00dff2dc48e0	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031313

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Parhi R, Suresh P, Mondal S, Kumar PM: Novel penetration enhancers for skin applications: a review. Curr Drug Deliv. 2012 Mar;9(2):219-30.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3. Wikipedia: http://en.wikipedia.org/wiki/Aroma_compound

2-Pentyl-3-phenyl-2-propenal (CHEM003864)

Structure for CHEM003864: 2-Pentyl-3-phenyl-2-propenal