ContaminantDB: DECYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:20 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005299

Identification

Common Name

DECYL ACETATE

Class

Small Molecule

Description

Decyl acetate is found in citrus. Decyl acetate is a flavouring agent. Decyl acetate is present in citrus peels, apple, melon, strawberry, celery and other foodstuffs. Decyl acetate is used in apple, orange and rum flavours.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Decyl acetic acid	Generator
1-Decanol acetate	HMDB
1-Decyl acetate	HMDB
Acetate C 10	HMDB
Acetate C-10	HMDB
Acetic acid, decyl ester	HMDB
Decanol acetate	HMDB
Decanyl acetate	HMDB
Decyl alcohol, acetate	HMDB
Decyl alcohol, acetate (6ci)	HMDB
Decyl ester OF acetic acid	HMDB
Decyl ethanoate	HMDB
FEMA 2367	HMDB
N-Decyl acetate	HMDB
N-Decyl ethanoate	HMDB

Chemical Formula

C₁₂H₂₄O₂

Average Molecular Mass

200.318 g/mol

Monoisotopic Mass

200.178 g/mol

CAS Registry Number

112-17-4

IUPAC Name

decyl acetate

Traditional Name

decyl acetate

SMILES

CCCCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3

InChI Key

NUPSHWCALHZGOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010212 )

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	0.004 g/L	ALOGPS
logP	5.1	ALOGPS
logP	3.91	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.89 m³·mol⁻¹	ChemAxon
Polarizability	25.87 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)	splash10-052f-9000000000-3f4fa52953f9fe2fb0d5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-3f4fa52953f9fe2fb0d5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-e8ae93cf5a531fe4909e	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-2590000000-6a10ab15126302cd19ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5910000000-fc4fa176b040213c2f3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-c4031ff5ce6b8f491178	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-a5ee14c3ab6582208546	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-e3d69365043c0cbc145f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-b81cccec858da81e97ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-5900000000-b91d17612fdfe682d7a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-8900000000-122fdea0d6085ef580db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-ac8ee90fa0fbe3954827	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0l06-9100000000-a6f64bd45e68b08b4e1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avl-9000000000-691150858d65cdad0d94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ace3174a590c287fb2b7	Spectrum