Showing Compound Dodecyl acetate (FDB018455)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:43 UTC

Update date

2019-11-26 03:16:11 UTC

Primary ID

FDB018455

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dodecyl acetate

Description

Dodecyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Dodecyl acetate.

CAS Number

112-66-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Dodecanol acetate	HMDB
Acetate C-12	HMDB
Acetate C12	HMDB
Acetic acid, dodecyl ester	HMDB
Dodecan-1-yl acetate	HMDB
Dodecanol acetate	HMDB
Dodecanyl acetate	HMDB
Dodecanyl ethanoate	HMDB
Dodecyl acetate	db_source
Dodecyl acetic acid	Generator

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	6.04	ALOGPS
logP	4.8	ChemAxon
logS	-5.7	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	12	ChemAxon
Refractivity	68.09 m³·mol⁻¹	ChemAxon
Polarizability	30.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H28O2

IUPAC name

dodecyl acetate

InChI Identifier

InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3

InChI Key

VZWGRQBCURJOMT-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCOC(C)=O

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

Classification

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 (LMFA07010262 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 150.5-151.5°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	1.3 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-04d139932be6849fab99	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-a75b64a9557dc1692b4f	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-fb958cc82dfb2c5494f3	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-64ad0560576ca0778cb8	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-04d139932be6849fab99	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-a75b64a9557dc1692b4f	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-fb958cc82dfb2c5494f3	Spectrum
GC-MS	Dodecyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-64ad0560576ca0778cb8	Spectrum
Predicted GC-MS	Dodecyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9500000000-6ffe5860624c47188725	Spectrum
Predicted GC-MS	Dodecyl acetate, 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	splash10-004i-1590000000-2eb03e05fe2ec638b46d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4910000000-879cb1229e8668e83a12	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-1be2f3d4c661b6cca457	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5290000000-44a430451eab073ebccc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9120000000-0edc641aaa63d96588b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-01e1d06b65feacb0b7e8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05r0-9230000000-944b5e812fe15536797d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-27f70ba21b63ef279d8f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e94b3ce0b2a92f1d5441	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9020000000-cf1b9ffe1080caa5f9fc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-07e4de6aacfc7822ca23	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7913

ChEMBL ID

CHEMBL2228460

KEGG Compound ID

Not Available

Pubchem Compound ID

8205

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38969

CRC / DFC (Dictionary of Food Compounds) ID

HHH43-R:LKV78-K

EAFUS ID

1987

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00030154

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1015071

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