Showing Compound 2-Butyl-3-phenyl-2-propen-1-al (FDB016311)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:21 UTC

Update date

2015-07-20 23:28:36 UTC

Primary ID

FDB016311

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Butyl-3-phenyl-2-propen-1-al

Description

2-Butyl-3-phenyl-2-propen-1-al 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-Butyl-3-phenyl-2-propen-1-al is a floral, green, and herbal tasting compound. Based on a literature review very few articles have been published on 2-Butyl-3-phenyl-2-propen-1-al.

CAS Number

7492-44-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(Phenylmethylene)-hexanal	HMDB
2-(Phenylmethylene)hexanal	HMDB
2-(Phenylmethylene)hexanal, 9ci	HMDB
2-(Phenylmethylene)hexanal, 9CI	db_source
2-Benzylidenehexanal	HMDB
a-Butylcinnamaldehyde	HMDB
alpha-Butyl-beta-phenylacrolein	HMDB
Alpha-butyl-beta-phenylacrolein	biospider
alpha-Butyl-cinnamaldehyde	HMDB
alpha-Butylcinnamaldehyde	HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.71	ChemAxon
logS	-3.9	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	5	ChemAxon
Refractivity	60.29 m³·mol⁻¹	ChemAxon
Polarizability	22.51 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

C13H16O

IUPAC name

(2Z)-2-(phenylmethylidene)hexanal

InChI Identifier

InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-

InChI Key

GFBCBQNBXRPRQD-RAXLEYEMSA-N

Isomeric SMILES

CCCC\C(C=O)=C\C1=CC=CC=C1

Average Molecular Weight

188.2655

Monoisotopic Molecular Weight

188.120115134

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

Not Available

Ontology

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.05 78-79° (E/Z =3:1)	DFC
Charge	Not Available
Density	d15.54 0.83	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Butyl-3-phenyl-2-propen-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-7900000000-c5350e320cb167db778d	Spectrum
Predicted GC-MS	2-Butyl-3-phenyl-2-propen-1-al, 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	splash10-000i-1900000000-8b18c6e250c08dd418db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052v-9600000000-7eb106f7cd02f6a5c886	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-6856d8c3d422aea54b92	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-39dac3ddf52589e47420	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0900000000-e5c521c0401da4c6404d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-abc80c5e220f31fa3465	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0900000000-0db16e8b94f8659ee44a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-3900000000-f26eb5f85108d52e7a47	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fr6-6900000000-fa4db49668dc51b75ade	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-d603b86305c18b02b1b3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-63c9877b0350cea7be89	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9700000000-32fed20715c7f8547930	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

19540134

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5853596

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37292

CRC / DFC (Dictionary of Food Compounds) ID

KQM01-U:KQM01-U

EAFUS ID

403

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

rw1013171

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.
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.
lily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.