ContaminantDB: NERYL ISOBUTYRATE

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

CHEM006875

Identification

Common Name

NERYL ISOBUTYRATE

Class

Small Molecule

Description

Neryl isobutyrate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Geranyl 2-methylpropanoic acid	Generator
(2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acid	HMDB
3,7-Dimethyl-2,6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-ol	HMDB
FEMA 2513	HMDB
Geranyl isobutanoate	HMDB
Geranyl isobutyrate	HMDB
Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl ester	HMDB
Neryl iso-butyrate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrate	HMDB
trans-3-7-Dimethyl-2,6-octadienyl isobutyrate	HMDB

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Mass

224.339 g/mol

Monoisotopic Mass

224.178 g/mol

CAS Registry Number

2345-24-6

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

InChI Key

OGJYXQFXLSCKTP-LCYFTJDESA-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

Not Available

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	0.069 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7.1	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	69.54 m³·mol⁻¹	ChemAxon
Polarizability	27.32 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)	splash10-00kf-9000000000-0700f13d233209c71240	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-0700f13d233209c71240	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-060c-9600000000-7f06f0c8f704297a2252	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-c502ff66d158fef06e10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9700000000-0d017f45ec9d2963c408	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0l6u-9100000000-bf77b3a738104af1a749	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-4390000000-7a2e101210236d3bfe52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9210000000-c47be3ffdaeface126fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9300000000-fc4e4d815d184495937d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-bc8437cb303f27665e14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-7db5669238fb2bc13f4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-2f21f004481ea0ee4641	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9120000000-27970c1e919f3dd3bce4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-bccbee48d9a9e42cb5a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9000000000-8b9184596e574eb4a17c	Spectrum