Showing Compound 2-Hexyl-3-phenyl-2-propenal (FDB008404)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:04 UTC

Update date

2015-07-20 22:22:08 UTC

Primary ID

FDB008404

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexyl-3-phenyl-2-propenal

Description

2-Hexyl-3-phenyl-2-propenal, also known as alpha-hexylcinnamic aldehyde or a-hexyl-b-phenylacrolein, 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. 2-Hexyl-3-phenyl-2-propenal is a floral, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Hexyl-3-phenyl-2-propenal.

CAS Number

101-86-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2Z)-2-Hexyl-3-phenyl-2-propenal	HMDB
-Hexyl-3-phenyl-propenal	HMDB
2-(Phenylmethylene)-octanal	HMDB
2-(Phenylmethylene)octanal	ChEBI
2-(Phenylmethylene)octanal, 9ci	HMDB
2-(Phenylmethylene)octanal, 9CI	db_source
2-[(e)-Benzylidene]octanal	ChEBI
2-Benzylideneoctanal	ChEBI
2-Hexenyl cynnamaldehyde	HMDB
2-Hexyl-3-phenyl-2-propenal	ChEBI

Showing 1 to 10 of 55 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.44	ALOGPS
logP	4.6	ChemAxon
logS	-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	7	ChemAxon
Refractivity	69.5 m³·mol⁻¹	ChemAxon
Polarizability	26.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H20O

IUPAC name

(2E)-2-(phenylmethylidene)octanal

InChI Identifier

InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+

InChI Key

GUUHFMWKWLOQMM-NTCAYCPXSA-N

Isomeric SMILES

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

Average Molecular Weight

216.3187

Monoisotopic Molecular Weight

216.151415262

Classification

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:55365 )

Ontology

Biofluid and excreta:

Saliva

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 174-176°	DFC
Charge	Not Available
Density	d254 0.95	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 83.29%; H 9.32%; O 7.40%	DFC
Melting Point	Mp 4°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Hexyl-3-phenyl-2-propenal, non-derivatized, GC-MS Spectrum	splash10-014l-5910000000-b22a42c164a28ba714e4	Spectrum
GC-MS	2-Hexyl-3-phenyl-2-propenal, non-derivatized, GC-MS Spectrum	splash10-014l-5910000000-b22a42c164a28ba714e4	Spectrum
Predicted GC-MS	2-Hexyl-3-phenyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9500000000-17b8c66896e13bc5de45	Spectrum
Predicted GC-MS	2-Hexyl-3-phenyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2590000000-f0347dd567a9f3d1ccd4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00rm-9720000000-d1ffec901d6895ae70f8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-33eaea96c2c90101ce58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-0fceae1f9fb3f19a156b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1390000000-629cb7544fac62e806f5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-7900000000-299699f01b07c3c0f4e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1790000000-9e006289388f30fe479e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-473e23122d6d03a0f66c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9800000000-9cd0fdcc00e54f48ace1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-1790000000-4127ab305acee2441052	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1290000000-69e38e51980f2bd551dd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-6900000000-ba889e848690e636fc44	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

1267362

ChEMBL ID

CHEMBL1449245

KEGG Compound ID

Not Available

Pubchem Compound ID

1550884

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31736

CRC / DFC (Dictionary of Food Compounds) ID

DHQ40-P:DHQ40-P

EAFUS ID

1676

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1005971

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.