ContaminantDB: ALPHA-HEXYLCINNAMALDEHYDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:56 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM005999

Identification

Common Name

ALPHA-HEXYLCINNAMALDEHYDE

Class

Small Molecule

Description

A member of the class of cinnamaldehydes carrying a hexyl substituent at the alpha-position.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(Phenylmethylene)octanal	ChEBI
2-[(e)-Benzylidene]octanal	ChEBI
2-Benzylideneoctanal	ChEBI
2-Hexylcinnamaldehyde	ChEBI
alpha-Hexyl-beta-phenylacrolein	ChEBI
alpha-Hexylcinnamic aldehyde	ChEBI
alpha-Hexylcinnamyl aldehyde	ChEBI
alpha-N-Hexyl-beta-phenylacrolein	ChEBI
Hexyl cinnamic aldehyde	ChEBI
a-Hexyl-b-phenylacrolein	Generator
Α-hexyl-β-phenylacrolein	Generator
a-Hexylcinnamic aldehyde	Generator
Α-hexylcinnamic aldehyde	Generator
a-Hexylcinnamyl aldehyde	Generator
Α-hexylcinnamyl aldehyde	Generator
a-N-Hexyl-b-phenylacrolein	Generator
Α-N-hexyl-β-phenylacrolein	Generator
Hexyl cinnamal	MeSH
Hexyl cinnamylaldehyde	MeSH
2-Hexyl-3-phenyl-2-propenal	ChEBI
(2Z)-2-Hexyl-3-phenyl-2-propenal	HMDB
-Hexyl-3-phenyl-propenal	HMDB
2-(Phenylmethylene)-octanal	HMDB
2-(Phenylmethylene)octanal, 9ci	HMDB
2-Hexenyl cynnamaldehyde	HMDB
2-Hexyl-3-phenyl-propenal	HMDB
3-Phenyl-2-propenal dimethyl acetal	HMDB
a-Hexylcinnamaldehyde, 8ci	HMDB
alpha -Hexylcinnamaldehyde	HMDB
alpha -Hexylcinnamic aldehyde	HMDB
alpha -N-Hexyl-alpha -hexylcinnamaldehyde	HMDB
alpha -N-Hexyl-beta -phenylacrolein	HMDB
Cinnamaldehyde, dimethyl acetal	HMDB
Cinnamic aldehyde dimethyl acetal	HMDB
FEMA 2569	HMDB
Hexylcinnamaldehyde	HMDB
N-Hexyl cinnamaldehyde	HMDB
a-Hexylcinnamaldehyde	Generator
Α-hexylcinnamaldehyde	Generator

Chemical Formula

C₁₅H₂₀O

Average Molecular Mass

216.319 g/mol

Monoisotopic Mass

216.151 g/mol

CAS Registry Number

101-86-0

IUPAC Name

(2E)-2-(phenylmethylidene)octanal

Traditional Name

hexyl cinnamic aldehyde

SMILES

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

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

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:55365 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	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)	splash10-014l-5910000000-b22a42c164a28ba714e4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-5910000000-b22a42c164a28ba714e4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9500000000-17b8c66896e13bc5de45	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	splash10-014i-2590000000-f0347dd567a9f3d1ccd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00rm-9720000000-d1ffec901d6895ae70f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-33eaea96c2c90101ce58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-0fceae1f9fb3f19a156b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1390000000-629cb7544fac62e806f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-7900000000-299699f01b07c3c0f4e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1790000000-9e006289388f30fe479e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-473e23122d6d03a0f66c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9800000000-9cd0fdcc00e54f48ace1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-1790000000-4127ab305acee2441052	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1290000000-69e38e51980f2bd551dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-6900000000-ba889e848690e636fc44	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)

Not Available

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

HMDB0031736

FooDB ID

FDB008404

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

1267362

ChEBI ID

55365

PubChem Compound ID

1550884

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16456532

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22302311

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

ALPHA-HEXYLCINNAMALDEHYDE (CHEM005999)

Structure for CHEM005999: ALPHA-HEXYLCINNAMALDEHYDE