Showing Compound Geranyl butyrate (FDB018005)

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

FDB018005

Secondary Accession Numbers

FDB017553

Chemical Information

FooDB Name

Geranyl butyrate

Description

Neryl butyrate 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 Neryl butyrate.

CAS Number

999-40-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-3,7-Dimethyl-2,6-octadienyl butyrate	biospider
(Z)-3,7-Dimethyl-2,6-octadienyl butanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl butyrate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl butyric acid	Generator
2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)-	biospider
3,7-Dimethyl-2,6-octadien-1-yl butanoate, trans-	biospider
3,7-Dimethyl-2,6-octadienyl butanoate, (E)-	biospider
3,7-Dimethyl-2,6-octadienyl butyrate, (E)-	biospider
3,7-Dimethyl-2,6-octadienyl ester(Z)-butanoic acid	HMDB
3,7-Dimethyl-2,6-octadienyl ester(Z)-butyric acid	HMDB

Showing 1 to 10 of 32 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	5.07	ALOGPS
logP	4.09	ChemAxon
logS	-3.6	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	8	ChemAxon
Refractivity	69.56 m³·mol⁻¹	ChemAxon
Polarizability	27.63 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 butanoate

InChI Identifier

InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-

InChI Key

ZSBOMYJPSRFZAL-RAXLEYEMSA-N

Isomeric SMILES

CCCC(=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
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 (LMFA07010626 )

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

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Property	Value	Reference
Boiling Point	Bp18 151-153°	DFC
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 74.95%; H 10.78%; O 14.26%	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	Neryl butyrate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-0bc04e3a6c520f0cfadd	Spectrum
GC-MS	Neryl butyrate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-0bc04e3a6c520f0cfadd	Spectrum
Predicted GC-MS	Neryl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-060c-9700000000-f17b16d0d76dc338c089	Spectrum
Predicted GC-MS	Neryl butyrate, 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-5960000000-5b753b26564fadc84dd6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9600000000-9746fc341340ae0eca4f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9100000000-40e406f728e794d88c52	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00y0-9470000000-302dfcd1a756ed78a4d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9200000000-50eeec28209003ce0bdd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9300000000-a79607bd760573fee44b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-b75572ea773801a9bb22	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-8e70f8f7070d443f5535	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-1ee9f7115b0d598da89a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-8290000000-194292342db985cc328a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100000000-b6a318fb443d044e2e0e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-9f2867696f737c8488c7	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509113

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352162

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38259

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:LDL28-A

EAFUS ID

1471

Dr. Duke ID

GERANYL-BUTYRATE|GERANIOL-BUTYRATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

106-29-6

GoodScent ID

rw1025351

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

Celery stalks	Expected but not quantified	Not Available	Harvey J. Gold, Charles W. Wilson III The Volatile Flavor Substances of Celery. Journal of Food Science. 1963, 28(4), 484-488
Garden tomato	Expected but not quantified	Not Available	DFC CODES
Lemon	Expected but not quantified	Not Available	DUKE
Wild celery	Expected but not quantified	Not Available	DUKE

Showing 1 to 4 of 4 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
sedative	35717	A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.	DUKE

Showing 1 to 3 of 3 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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