Showing Compound Neryl acetate (FDB014946)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:33 UTC

Update date

2019-11-26 03:11:00 UTC

Primary ID

FDB014946

Secondary Accession Numbers

FDB013794

Chemical Information

FooDB Name

Neryl acetate

Description

Geranyl acetate, also known as neryl ethanoate or fema 2509, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Geranyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Geranyl acetate is a potentially toxic compound.

CAS Number

105-87-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-3,7-Dimethyl-2,6-octadienyl acetate	HMDB
(2E)-3,7-Dimethylocta-2,6-dien-1-yl acetate	HMDB
(2Z)-3,7-Dimethyl-2,6-octadienyl acetate	ChEBI
(2Z)-3,7-Dimethyl-2,6-octadienyl acetic acid	Generator
(e)-3,7-Dimethyl-2,6-octadien-1-yl acetate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl acetate	HMDB
1,6-Octadiene, 7-methyl-3-methylene-, acetylated	HMDB
1-Octanol, 3,7-dimethyl-, 1-acetate, tetradehydro deriv.	HMDB
1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.	HMDB
2,6-Dimethyl-2,6-octadiene-8-yl acetate	HMDB

Showing 1 to 10 of 55 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	4.11	ALOGPS
logP	2.94	ChemAxon
logS	-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	6	ChemAxon
Refractivity	60.33 m³·mol⁻¹	ChemAxon
Polarizability	23.66 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

C12H20O2

IUPAC name

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

InChI Identifier

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

InChI Key

HIGQPQRQIQDZMP-FLIBITNWSA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C/COC(C)=O

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

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

Wax monoesters (LMFA07010194 )

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	Bp25 134°	DFC
Charge	Not Available
Density	d254 0.91	DFC
Experimental logP	3.98	GRIFFIN,S ET AL. (1999)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.43%; H 10.27%; O 16.30%	DFC
Melting Point	< 25 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-93c6abc7985ec7f0a488	Spectrum
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-00ko-9500000000-cdf126f2c6e288b8761f	Spectrum
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-867992beb9e7c804a69d	Spectrum
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-93c6abc7985ec7f0a488	Spectrum
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-00ko-9500000000-cdf126f2c6e288b8761f	Spectrum
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-867992beb9e7c804a69d	Spectrum
GC-MS	Geranyl acetate, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-b15d9b4b6de3799488d0	Spectrum
Predicted GC-MS	Geranyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kf-9400000000-f7513133120d5e44712a	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-1900000000-e07e2965d977a6e2825d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5900000000-e5f05dabacd073dce84c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9100000000-4932e3e742f871bd9300	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-4900000000-7a2e3b89cdc43f9c6174	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-3c0cda66ebfc365b1b71	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-02983c019224fd67a6c7	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35157

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:JXL42-O

EAFUS ID

2653

Dr. Duke ID

NERYL-ACETATE|NEROL-ACETATE

BIGG ID

Not Available

KNApSAcK ID

C00035138

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

141-12-8

GoodScent ID

rw1033551

SuperScent ID

1549025

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

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Descriptor	ID	Definition	Reference
anti flu	22587	A substance that destroys or inhibits replication of viruses.	DUKE
anti viral	22587	A substance that destroys or inhibits replication of viruses.	DUKE
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
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE

Showing 1 to 5 of 5 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
blossom	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dewy	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.
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
grapefruit	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
lime	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear	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.
soapy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.