Showing Compound Geranyl 2-methylpropanoate (FDB017554)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:10 UTC

Update date

2025-11-19 01:55:04 UTC

Primary ID

FDB017554

Secondary Accession Numbers

FDB017555

Chemical Information

FooDB Name

Geranyl 2-methylpropanoate

Description

Geranyl 2-methylpropanoate 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 2-methylpropanoate.

CAS Number

2345-26-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Geranyl 2-methylpropanoic acid	Generator
(2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acid	HMDB
3,7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-ol	HMDB
FEMA 2513	HMDB
Geranyl isobutanoate	HMDB
Geranyl isobutyrate	HMDB
Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl ester	HMDB
Neryl iso-butyrate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate	HMDB
trans-3-7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans-	biospider
3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans-	biospider
3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans-	biospider
3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)-	biospider
3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)-	biospider
Geranyl 2-methylpropanoate	db_source
Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester	biospider
Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.069 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7.1	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	69.54 m³·mol⁻¹	ChemAxon
Polarizability	27.32 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

C14H24O2

IUPAC name

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

InChI Identifier

InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

InChI Key

OGJYXQFXLSCKTP-LCYFTJDESA-N

Isomeric SMILES

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

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

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
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:

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 74.95%; H 10.78%; O 14.26%	DFC
Melting Point	Not Available
Boiling Point	Bp 245°	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	d15 0.9	DFC
Refractive Index	n20D 1.4576	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Geranyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-0700f13d233209c71240	Spectrum
GC-MS	Geranyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-0700f13d233209c71240	Spectrum
Predicted GC-MS	Geranyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-060c-9600000000-7f06f0c8f704297a2252	Spectrum
Predicted GC-MS	Geranyl 2-methylpropanoate, 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	splash10-004r-5960000000-c502ff66d158fef06e10	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9700000000-0d017f45ec9d2963c408	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0l6u-9100000000-bf77b3a738104af1a749	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-4390000000-7a2e101210236d3bfe52	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9210000000-c47be3ffdaeface126fa	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9300000000-fc4e4d815d184495937d	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-bc8437cb303f27665e14	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-7db5669238fb2bc13f4f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-2f21f004481ea0ee4641	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9120000000-27970c1e919f3dd3bce4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-bccbee48d9a9e42cb5a1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9000000000-8b9184596e574eb4a17c	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4517923

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6086514

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0038260

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:KYH06-E

EAFUS ID

1474

Dr. Duke ID

GERANYL-ISOBUTYRATE

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

rw1016431

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