Showing Compound Geranyl tiglate (FDB009483)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:36 UTC

Update date

2018-05-28 23:23:50 UTC

Primary ID

FDB009483

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Geranyl tiglate

Description

Geranyl tiglate 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 tiglate.

CAS Number

7785-33-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2E)-3,7-Dimethyl-2,6-octadienyl (2E)-2-methyl-2-butenoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonate	HMDB
(E)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonate	biospider
cis-alpha,beta-Dimethyl acrylic acid, geraniol ester	HMDB
Cis-alpha,beta-dimethyl acrylic acid, geraniol ester	biospider
Cis-α,β-dimethyl acrylic acid, geraniol ester	biospider
Geranyl tiglic acid	Generator
Gernyl tiglate	HMDB
Tiglic acid, geraniol ester	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	5.12	ALOGPS
logP	4.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-6.9	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	75.01 m³·mol⁻¹	ChemAxon
Polarizability	28.89 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

C15H24O2

IUPAC name

(2E)-3,7-dimethylocta-2,6-dien-1-yl (2E)-2-methylbut-2-enoate

InChI Identifier

InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+

InChI Key

OGHBUHJLMHQMHS-KRDNBFTESA-N

Isomeric SMILES

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

Average Molecular Weight

236.3499

Monoisotopic Molecular Weight

236.177630012

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
Alpha,beta-unsaturated carboxylic ester
Enoate 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	Not Available
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
Predicted GC-MS	Geranyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0api-9500000000-c3692b5e7ffadf4b0a8c	Spectrum
Predicted GC-MS	Geranyl tiglate, 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-4960000000-6ce3869372e469fb61d4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9600000000-cdccdb4c0131cd54ac47	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100r-9000000000-3febc74ebc760276a445	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4390000000-423a8db65e6493b9b42a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9210000000-a709a0d80170f191db76	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9300000000-707ad5da43ec3ceca5d3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-7e6ed249fed6f340321e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-b532f40944a494e3c47c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nf-9000000000-4e06f461a4051a253379	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9010000000-d366eb66e0b48eecb8f0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-0465c046b7982ae68340	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9000000000-da19509f75a45d460007	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4519264

ChEMBL ID

CHEMBL3186926

KEGG Compound ID

Not Available

Pubchem Compound ID

5367785

Pubchem Substance ID

Not Available

ChEBI ID

545749

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32292

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1479

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

rw1025011

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