ContaminantDB: 10-UNDECENAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:18 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007792

Identification

Common Name

10-UNDECENAL

Class

Small Molecule

Description

10-Undecenal is found in herbs and spices. 10-Undecenal is found in coriander leaf (Coriandrum sativum). Perfumery and flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Undecen-10-al	HMDB
10-Hendecenal	HMDB
10-Undecen-1-al	HMDB
10-Undecenyl aldehyde	HMDB
10-Undecylenealdehyde	HMDB
10-Undecylenic aldehyde	HMDB
Aldehyde C-11, undecylenic	HMDB
C-11 Aldehyde, undecylenic	HMDB
FEMA 3095	HMDB
N-Undecylenic aldehyde	HMDB
N-UNDECYLENIC aldehyde (10-1)	HMDB
Undec-10-en-1-al	HMDB
Undec-10-en-al	HMDB
Undec-10-enal	HMDB
Undecylenaldehyde	HMDB
Undecylene aldehyde	HMDB
Undecylenic aldehyde	HMDB

Chemical Formula

C₁₁H₂₀O

Average Molecular Mass

168.276 g/mol

Monoisotopic Mass

168.151 g/mol

CAS Registry Number

112-45-8

IUPAC Name

undec-10-enal

Traditional Name

10-undecenal

SMILES

C=CCCCCCCCCC=O

InChI Identifier

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2

InChI Key

OFHHDSQXFXLTKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000067 )

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	0.0023 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	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	9	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	21.83 Å³	ChemAxon
Number of Rings	0	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)	splash10-05ox-9000000000-b6e70773800029ee6739	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9000000000-b85716e58a562f12a6f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05ox-9000000000-b6e70773800029ee6739	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9000000000-b85716e58a562f12a6f5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m4-9200000000-ab0984dac7876a76dd46	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-1900000000-2a99899f28f5481014cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-7900000000-0653524a87edf4aabf27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-fe48c1ce79eabe313f9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-129c5d05ce6e6fe72ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-fb5fc1f608068b00aed6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-057b92ad526d1caf7291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-4a2e8ef51c3998b9532e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-c1d11749d14ccec411de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9100000000-5dd7bda272b517ffc8ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0apj-9000000000-c0d0e877918d89e1067c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-d6488315ae98efab78bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-883ad39dec2847f4d5ae	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

HMDB0031128

FooDB ID

FDB003139

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056471

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7895

ChEBI ID

Not Available

PubChem Compound ID

8187

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

10-UNDECENAL (CHEM007792)

Structure for CHEM007792: 10-UNDECENAL