Showing Compound Neryl formate (FDB020002)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2019-11-26 03:18:16 UTC

Primary ID

FDB020002

Secondary Accession Numbers

FDB013793

Chemical Information

FooDB Name

Neryl formate

Description

Neryl formate, also known as neryl formic acid, 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 Neryl formate.

CAS Number

105-86-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Neryl formic acid	Generator
(2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formate	HMDB
(2E)-3,7-Dimethyl-2,6-octadienyl formate	HMDB
(2E)-3,7-Dimethylocta-2,6-dien-1-yl formate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl formate	HMDB
(e)-Geranyl formate	HMDB
3,7-Dimethyl-1-formate(2E)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-formic acid	HMDB
3,7-Dimethyl-formate(2E)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-formate(e)-2,6-octadien-1-ol	HMDB
FEMA 2514	HMDB
Formic acid, geraniol ester	HMDB
Geraniol formate	HMDB
Geranyl methanoate	HMDB
trans-3, 7-Dimethyl-2,6-octadien-1-yl formate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-ol formate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl formate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl formic acid	Generator
Neryl formate	MeSH
(2e)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formate	HMDB
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-	biospider
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-	biospider
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-	biospider
3,7-Dimethyl-1-formate(2e)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-2,6-octadien-1-yl formate, cis-	biospider
3,7-Dimethyl-2,6-octadien-1-yl methanoate, cis-	biospider
3,7-Dimethyl-2,6-octadienyl formate, (Z)-	biospider
3,7-Dimethyl-formate(2e)-2,6-octadien-1-ol	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol formate	biospider
FEMA 2776	db_source
Formic acid, neryl ester	biospider
Neryl 2-methylpropanoate	biospider
Neryl methanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	3.73	ALOGPS
logP	2.89	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-6.8	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	55.84 m³·mol⁻¹	ChemAxon
Polarizability	21.55 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

C11H18O2

IUPAC name

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

InChI Identifier

InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-

InChI Key

FQMZVFJYMPNUCT-XFFZJAGNSA-N

Isomeric SMILES

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

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

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 (LMFA07010623 )

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:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.49%; H 9.95%; O 17.56%	DFC
Melting Point	Not Available
Boiling Point	Bp 225°	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	d 0.92	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Geranyl formate, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-279f1c08bc764167c2f4	Spectrum
GC-MS	Geranyl formate, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-279f1c08bc764167c2f4	Spectrum
Predicted GC-MS	Geranyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-9500000000-f6d47fb49d3834afd61d	Spectrum
Predicted GC-MS	Geranyl formate, 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	splash10-0019-1900000000-06d3c97a8ca0a1cc8d1a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-7900000000-3bfc9be480877bab35e1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-28bc37ea6abd65905000	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-ade5c751ea0a3e26ed3d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-7900000000-9eaa4f1b629cf5736854	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-171cc34cdc7bca93e068	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-3900000000-868c0bbad6e5e2b8d616	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-cdc566fe5ffa0c9ffc61	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003i-9800000000-2d5268d90f70a9b33bc1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-bfb585f4bf75db05f0ee	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9200000000-33ab82b40fbcbfe30062	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-37e6869678099c1891c0	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4510981

ChEMBL ID

Not Available

KEGG Compound ID

C12294

Pubchem Compound ID

5354882

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35156

CRC / DFC (Dictionary of Food Compounds) ID

JVC33-F:MHZ00-R

EAFUS ID

2655

Dr. Duke ID

NERYL-FORMATE

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

rw1033161

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

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

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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