Showing Compound Citronellyl pentanoate (FDB016236)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:19 UTC

Update date

2019-11-26 03:12:55 UTC

Primary ID

FDB016236

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Citronellyl pentanoate

Description

Citronellyl pentanoate 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 Citronellyl pentanoate.

CAS Number

7540-53-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,7-Dimethyl-6-octen-1-yl pentanoate	HMDB
3,7-Dimethyl-6-octen-1-yl valerate	HMDB
3,7-Dimethyloct-6-enyl valerate	HMDB
Citronellyl pentanoate	db_source
Citronellyl pentanoic acid	Generator
Citronellyl valerate	HMDB
e469	HMDB
E469	db_source
FEMA 2317	HMDB
Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	5.41	ALOGPS
logP	4.78	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	73.47 m³·mol⁻¹	ChemAxon
Polarizability	30.66 Å³	ChemAxon
Number of Rings	0	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

C15H28O2

IUPAC name

3,7-dimethyloct-6-en-1-yl pentanoate

InChI Identifier

InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3

InChI Key

PFOJEJPZUVQHEH-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)OCCC(C)CCC=C(C)C

Average Molecular Weight

240.3816

Monoisotopic Molecular Weight

240.20893014

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
Monoterpenoid
Acyclic monoterpenoid
Fatty acid 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

Not Available

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	Bp 237°	DFC
Charge	Not Available
Density	d15.5 0.89	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.95%; H 11.74%; O 13.31%	DFC
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
GC-MS	Citronellyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-05o3-9100000000-3dede51a691444e8a0a7	Spectrum
GC-MS	Citronellyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-05o3-9100000000-3dede51a691444e8a0a7	Spectrum
Predicted GC-MS	Citronellyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bti-9710000000-1a30048fa4836698bcb0	Spectrum
Predicted GC-MS	Citronellyl pentanoate, 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	splash10-000f-6790000000-2fb6f93b9e18c9b60c09	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9400000000-fd5d3fee02850941e87a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-56e6d5394062167caee3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-6590000000-04e3d257856823908172	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-8910000000-065e670a5b4379600e68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9400000000-0f2ed36363dbfd2040ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-5390000000-25e8033e9147185d8976	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f80-7950000000-4df58bec0e8ecd00ee88	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-bc456abb6df3f00d3d1a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001u-9530000000-077c027e5daff37fb15e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0540-9100000000-bfe1ee0f568c59c3f8b1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-e0695485e4e8589e8b07	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55342

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61416

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37229

CRC / DFC (Dictionary of Food Compounds) ID

JRJ33-M:KOY19-Z

EAFUS ID

705

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

7540-53-6

GoodScent ID

rw1015841

SuperScent ID

61416

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
herb	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0