ContaminantDB: NERYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:45 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006873

Identification

Common Name

NERYL BUTYRATE

Class

Small Molecule

Description

Geranyl butyrate is found in citrus. Geranyl butyrate is found in citrus peel oils, kumquat peel oil, celery leaves/stalks, tomato, yellow passion fruit, lavender oil and other essential oils. Geranyl butyrate is a flavouring agent.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Neryl butyric acid	Generator
(Z)-3,7-Dimethyl-2,6-octadienyl butanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl butyrate	HMDB
3,7-Dimethyl-2,6-octadienyl ester(Z)-butanoic acid	HMDB
3,7-Dimethyl-2,6-octadienyl ester(Z)-butyric acid	HMDB
3,7-Dimethyl-2,6-octadienyl esterz)-butanoic acid	HMDB
Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester	HMDB
cis-3,7-Dimethyl-2,6-octadienyl butanoate	HMDB
FEMA 2774	HMDB
Neryl butanoate	HMDB
Nonyl N-butyrate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl butyric acid	Generator
Geranyl butyric acid	Generator

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Mass

224.339 g/mol

Monoisotopic Mass

224.178 g/mol

CAS Registry Number

999-40-6

IUPAC Name

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

Traditional Name

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

SMILES

CCCC(=O)OC\C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-

InChI Key

ZSBOMYJPSRFZAL-RAXLEYEMSA-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
Fatty acid ester
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 (LMFA07010626 )

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	0.06 g/L	ALOGPS
logP	5.07	ALOGPS
logP	4.09	ChemAxon
logS	-3.6	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	8	ChemAxon
Refractivity	69.56 m³·mol⁻¹	ChemAxon
Polarizability	27.63 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-9100000000-0bc04e3a6c520f0cfadd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9100000000-0bc04e3a6c520f0cfadd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-060c-9700000000-f17b16d0d76dc338c089	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	splash10-004r-5960000000-5b753b26564fadc84dd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9600000000-9746fc341340ae0eca4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9100000000-40e406f728e794d88c52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00y0-9470000000-302dfcd1a756ed78a4d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9200000000-50eeec28209003ce0bdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9300000000-a79607bd760573fee44b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-b75572ea773801a9bb22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-8e70f8f7070d443f5535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-1ee9f7115b0d598da89a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-8290000000-194292342db985cc328a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100000000-b6a318fb443d044e2e0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-9f2867696f737c8488c7	Spectrum