Showing Compound Citronellyl formate (FDB011401)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:37 UTC

Update date

2019-11-26 03:04:53 UTC

Primary ID

FDB011401

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Citronellyl formate

Description

Citronellyl formate 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 Citronellyl formate.

CAS Number

105-85-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Citronellyl formic acid	Generator
(+)-3,7-Dimethyloct-6-enyl formate	HMDB
(-)-3,7-Dimethyloct-6-enyl formate	HMDB
(1)-3,7-Dimethyloct-6-enyl formate	HMDB
2, 6-Dimethyl-2-octen-8-yl formate	HMDB
2,6-Dimethyl-2-octen-8-yl formate	HMDB
3,7-Dimethyl-6-octen-1-yl formate	HMDB
3,7-Dimethyl-6-octen-1-yl methanoate	HMDB
3,7-Dimethyl-6-octenyl formate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-formate	HMDB
6-Octen-1-ol, 3,7-dimethyl-, formate	HMDB
Citronellol formate	HMDB
Citronellol formate (6ci)	HMDB
Citronellyl methanoate	HMDB
Citronelyl formate	HMDB
FEMA 2314	HMDB
Formic acid, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Formic acid, citronellyl ester	HMDB
Citronellol formate (6CI)	biospider
Citronellyl formate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.14	ChemAxon
logS	-3.1	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	7	ChemAxon
Refractivity	55.15 m³·mol⁻¹	ChemAxon
Polarizability	22.24 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

C11H20O2

IUPAC name

3,7-dimethyloct-6-en-1-yl formate

InChI Identifier

InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3

InChI Key

DZNVIZQPWLDQHI-UHFFFAOYSA-N

Isomeric SMILES

CC(CCOC=O)CCC=C(C)C

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

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

carboxylic ester (CHEBI:31406 )
Acyclic monoterpenoids (C12295 )
Acyclic monoterpenoids (LMPR0102010014 )

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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.70%; H 10.94%; O 17.36%	DFC
Melting Point	Not Available
Boiling Point	Bp11 97-98°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Citronellyl formate, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-716f863fe49bf99429d8	Spectrum
GC-MS	Citronellyl formate, non-derivatized, GC-MS Spectrum	splash10-00lr-9100000000-62cabec8ecf5956214be	Spectrum
GC-MS	Citronellyl formate, non-derivatized, GC-MS Spectrum	splash10-014i-9100000000-716f863fe49bf99429d8	Spectrum
GC-MS	Citronellyl formate, non-derivatized, GC-MS Spectrum	splash10-00lr-9100000000-62cabec8ecf5956214be	Spectrum
Predicted GC-MS	Citronellyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-067l-9400000000-77d836f97f08fb4c4776	Spectrum
Predicted GC-MS	Citronellyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Citronellyl 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	splash10-000i-1900000000-8f1a33518143ec5cf5a0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-8900000000-d85cb2976e510935416f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9100000000-880577b40eb349d5b946	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-4137d9bcef8e50645e75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-7900000000-6458a8d8fbf5940091ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-48ea1dc5cad87035e991	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-2900000000-9ef1292fc21e65068093	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-20647fba0207a01d7882	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-9c1e960dd6d4a64a24f8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9000000000-0daad7e74fbe5b09ed38	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-9000000000-5c73ec0697fcfdc5222d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7490

ChEMBL ID

Not Available

KEGG Compound ID

C12295

Pubchem Compound ID

7778

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33371

CRC / DFC (Dictionary of Food Compounds) ID

JRJ33-M:GOB00-K

EAFUS ID

700

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035565

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1017871

SuperScent ID

7778

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
rose	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apricot	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bergamot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cucumber	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.