Showing Compound Geranyl hexanoate (FDB000412)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:33 UTC

Update date

2019-11-26 02:54:45 UTC

Primary ID

FDB000412

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Geranyl hexanoate

Description

Geranyl hexanoate 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 Geranyl hexanoate.

CAS Number

10032-02-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(2E)-3,7-Dimethyl-2,6-octadienyl hexanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl hexanoate	HMDB
(e)-3,7-Dimethylocta-2,6-dien-1-yl N-hexanoate	HMDB
(E)-3,7-Dimethylocta-2,6-dien-1-yl n-hexanoate	biospider
(Z)-3,7-Dimethyl-2,6-octadienyl hexanoic acid	Generator
2,6-Octadien-1-ol, 3,7-dimethyl-, hexanoate, (E)-	biospider
3,7-Dimethyl-2,6-octadien-1-yl hexanoate, trans-	biospider
3,7-Dimethyl-2,6-octadienyl ester(e)-hexanoic acid	HMDB
3,7-Dimethyl-2,6-octadienyl hexanoate, (E)-	biospider
3,7-Dimethyl-hexanoate(e)-2,6-octadien-1-ol	HMDB

Showing 1 to 10 of 26 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	5.9	ALOGPS
logP	4.98	ChemAxon
logS	-4.3	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	10	ChemAxon
Refractivity	78.76 m³·mol⁻¹	ChemAxon
Polarizability	31.76 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

C16H28O2

IUPAC name

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

InChI Identifier

InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-

InChI Key

ARVSCQUZFFSNKF-QINSGFPZSA-N

Isomeric SMILES

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

Average Molecular Weight

252.3923

Monoisotopic Molecular Weight

252.20893014

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

Wax monoesters (LMFA07010627 )

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp 290°	DFC
Charge	Not Available
Density	d15.54 0.89	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.14%; H 11.18%; O 12.68%	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	Geranyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00kf-9100000000-14dc62fff3ebd1344615	Spectrum
GC-MS	Geranyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00kf-9100000000-14dc62fff3ebd1344615	Spectrum
Predicted GC-MS	Geranyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05n0-9710000000-078c64f44658809006fd	Spectrum
Predicted GC-MS	Geranyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Geranyl hexanoate, 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	splash10-0udr-6890000000-b525fc40a381e625496d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052s-9400000000-100284476e9b34d01d78	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9100000000-f8516990d6c1fe74a824	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-6690000000-e2e8912f2dbb25d5077f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-5910000000-ffb60532bff1d0e2a35f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bd-9700000000-1b62b55a38eb09eb33ed	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-9720000000-f52145abce9117d5766a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-7900000000-78f04d6496b99f414f06	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-9120d3cb076e3e38f41a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9410000000-033e1e97384df54e818f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-97ba3c06a205ccf5ed49	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-29392c657edb86d2c682	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20122200

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12571389

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29351

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:BBY17-P

EAFUS ID

1473

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

rw1016691

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

Show entries

Search:

Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

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