ContaminantDB: CITRONELLYL FORMATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:53 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005170

Identification

Common Name

CITRONELLYL FORMATE

Class

Small Molecule

Description

Citronellyl formate is found in citrus. Citronellyl formate occurs in essential oils of geranium, mandarin, satsuma, kumquat and other species Also present in lovage root and honey. Citronellyl formate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.275 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

105-85-1

IUPAC Name

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

Traditional Name

citronellyl formate

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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