Showing Compound Geranyl propionate (FDB018004)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:27 UTC

Update date

2019-11-26 03:15:33 UTC

Primary ID

FDB018004

Secondary Accession Numbers

FDB017552

Chemical Information

FooDB Name

Geranyl propionate

Description

Neryl propionate 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 significant number of articles have been published on Neryl propionate.

CAS Number

105-91-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Neryl propionic acid	Generator
(Z)-3,7-Dimethyl-2,6-octadienyl propanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl propionate	HMDB
3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propionate(Z)-2,6-octadien-1-ol	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propanoate	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propionate	HMDB
FEMA 2777	HMDB
Neryl propanoate	HMDB
Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Propionic acid, neryl ester	HMDB
Geranyl propionic acid	Generator
2,6-Octadien-1-o1, 3,7-dimethyl-, propanoate, (E)-	biospider
FEMA 2517	db_source
Geranyl n-propionate	biospider
Geranyl propanoate	biospider
Geranyl propionate	db_source
Geranyl-n-propanoate	biospider
Neryl n-propionate	biospider
trans-3,7-Dimethyl-2,6-Octadienyl propionate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.64	ChemAxon
logS	-3.3	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	7	ChemAxon
Refractivity	64.96 m³·mol⁻¹	ChemAxon
Polarizability	25.58 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

C13H22O2

IUPAC name

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

InChI Identifier

InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

BYCHQEILESTMQU-XFXZXTDPSA-N

Isomeric SMILES

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

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

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
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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.24%; H 10.54%; O 15.21%	DFC
Melting Point	Not Available
Boiling Point	Bp8 118-120°	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	d3030 0.92	DFC
Refractive Index	n30D 1.4583	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Neryl propionate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-2e0f1e77d40cf1eab2f5	Spectrum
GC-MS	Neryl propionate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-2e0f1e77d40cf1eab2f5	Spectrum
Predicted GC-MS	Neryl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ar9-9600000000-f257fb5330fa8c38781d	Spectrum
Predicted GC-MS	Neryl propionate, 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	splash10-08fr-5950000000-83906ea8eec63eda8ee7	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9600000000-4cec341190355ebaa8e4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9100000000-681f954b00ebadab9980	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9370000000-9188f78aa531d9f5bc6b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9200000000-d31065d656fbf543fac7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9300000000-45e472aa108728329088	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9300000000-8c6733edff435e342e53	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-02cab8df7e1c56ff2c3d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-f2eb9f46fa4edbed46cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9010000000-959987d3f6d69d861b4c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-01494857f19fc13a4cf5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-7cb718f1188e4e255c8d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4517915

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5365982

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38258

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:LDL27-Z

EAFUS ID

1478

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

rw1005591

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
floral	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.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	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.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755