Showing Compound Citronellyl isovalerate (FDB018437)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:43 UTC

Update date

2018-05-29 01:36:37 UTC

Primary ID

FDB018437

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Citronellyl isovalerate

Description

Citronellyl isovalerate 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 isovalerate.

CAS Number

68922-10-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Citronellyl isovaleric acid	Generator
(1)-3,7-Dimethyloct-6-enyl isovalerate	HMDB
3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate	HMDB
3,7-Dimethyl-6-octenyl 3-methylbutanoate	HMDB
3,7-Dimethyl-6-octenyl isovalerate	HMDB
3,7-Dimethyloct-6-enyl isovalerate	HMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester	HMDB
Citronellyl iso-valerate	HMDB
Citronellyl isovalerate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	5.07	ALOGPS
logP	4.63	ChemAxon
logS	-4.4	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	9	ChemAxon
Refractivity	73.41 m³·mol⁻¹	ChemAxon
Polarizability	29.99 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 3-methylbutanoate

InChI Identifier

InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3

InChI Key

WZTNQQJXPYEGAF-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(=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:

Animal

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:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.95%; H 11.74%; O 13.31%	DFC
Melting Point	Not Available
Boiling Point	Bp 253°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d 0.88	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Citronellyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-05o1-9300000000-a81be8d6a7ab8d4b3734	Spectrum
GC-MS	Citronellyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-05o3-9100000000-a9a3921ca5e9af8873b4	Spectrum
GC-MS	Citronellyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-05o1-9300000000-a81be8d6a7ab8d4b3734	Spectrum
GC-MS	Citronellyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-05o3-9100000000-a9a3921ca5e9af8873b4	Spectrum
Predicted GC-MS	Citronellyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bti-9810000000-ce4add1575bd7bb8b690	Spectrum
Predicted GC-MS	Citronellyl isovalerate, 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-7790000000-5c500730fe99093cd33d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9300000000-5673f5c1015d888416d7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9100000000-3a6e66ddcfcc86778177	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-7590000000-37fb81b4fa537fa95110	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgr-9810000000-bc9541d4ff6fceddba0c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-9400000000-b3e47d58160f630a35b4	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0940000000-f923638b18adf7a62a37	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zg0-2910000000-09d43d2a220be2c74cbb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-9500000000-bf15ee3496b11b217124	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9510000000-8394e3f21e903a961da7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0540-9100000000-0e34328bd34412c32290	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9000000000-e3f2a02b10fdbbdb937b	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

99993

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

111440

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38954

CRC / DFC (Dictionary of Food Compounds) ID

JRJ33-M:LKQ46-A

EAFUS ID

Not Available

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

Not Available

GoodScent ID

rw1015861

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chamomile	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.