ContaminantDB: NERYL FORMATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:47 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006874

Identification

Common Name

NERYL FORMATE

Class

Small Molecule

Description

Neryl formate is found in lemon. Neryl formate is a food flavouring.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Mass

182.259 g/mol

Monoisotopic Mass

182.131 g/mol

CAS Registry Number

2142-94-1

IUPAC Name

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

Traditional Name

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

SMILES

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

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

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

Wax monoesters (LMFA07010623 )

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	0.31 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	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)	splash10-014l-9000000000-279f1c08bc764167c2f4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9000000000-279f1c08bc764167c2f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9500000000-f6d47fb49d3834afd61d	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	splash10-0019-1900000000-06d3c97a8ca0a1cc8d1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-7900000000-3bfc9be480877bab35e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-28bc37ea6abd65905000	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-ade5c751ea0a3e26ed3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-7900000000-9eaa4f1b629cf5736854	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-171cc34cdc7bca93e068	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-3900000000-868c0bbad6e5e2b8d616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-cdc566fe5ffa0c9ffc61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003i-9800000000-2d5268d90f70a9b33bc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-bfb585f4bf75db05f0ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9200000000-33ab82b40fbcbfe30062	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-37e6869678099c1891c0	Spectrum