Showing Compound Geranyl valerate (FDB020001)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2019-11-26 03:18:15 UTC

Primary ID

FDB020001

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Geranyl valerate

Description

Geranyl valerate 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 Geranyl valerate.

CAS Number

10402-47-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-3,7-Dimethyl-2,6-octadienyl pentanoate	HMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-pentanoic acid	HMDB
Geranyl pentanoate	HMDB
Geranyl valerate	db_source
Geranyl valeric acid	Generator
Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester	HMDB
Pentanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-	biospider

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	5.61	ALOGPS
logP	4.53	ChemAxon
logS	-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	74.16 m³·mol⁻¹	ChemAxon
Polarizability	29.4 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

C15H26O2

IUPAC name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl pentanoate

InChI Identifier

InChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11-

InChI Key

CVSWGLSBJFKWMW-KAMYIIQDSA-N

Isomeric SMILES

CCCCC(=O)OC\C=C(\C)CCC=C(C)C

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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 75.58%; H 10.99%; O 13.42%	DFC
Melting Point	Mp 291°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Geranyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ap0-9800000000-83efe2f6db334558da76	Spectrum
Predicted GC-MS	Geranyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Geranyl valerate, 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	splash10-000i-5970000000-c94fc96032d33f5533da	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9400000000-9cf7b8af4353597adeb6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap3-9100000000-fe039f20cd27a736ca50	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-6690000000-680ea0b9fa504c29805c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-6910000000-377bf626756d764d4182	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9600000000-9dcedb41369b02001acf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9410000000-730bfb2b2ca47f7cbc04	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-963239795ce7362d5d89	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-9ae8af376e1bb2a4f42b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9230000000-974e60ae4eaa15af80f5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-6920000000-78a5f9f69a9ac3aa88e7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-88c41c9964690aed4687	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4941014

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6436375

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40281

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:MHY97-U

EAFUS ID

1480

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

10402-47-8

GoodScent ID

rw1025021

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
fruit	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
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.