ContaminantDB: NERYL PROPIONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:48 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006877

Identification

Common Name

NERYL PROPIONATE

Class

Small Molecule

Description

Geranyl propionate is found in citrus. Geranyl propionate is found in citrus peel oils, kumquat peel oil, muscadine grape (Vitis rotundifolia), hop oil and cardamon (Ellettaria cardamomum). Geranyl propionate 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 propionic acid	Generator
(Z)-3,7-Dimethyl-2,6-octadienyl propanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl propionate	HMDB
3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propionate(Z)-2,6-octadien-1-ol	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propanoate	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propionate	HMDB
FEMA 2777	HMDB
Neryl propanoate	HMDB
Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Propionic acid, neryl ester	HMDB
Geranyl propionic acid	Generator

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Mass

210.313 g/mol

Monoisotopic Mass

210.162 g/mol

CAS Registry Number

105-91-9

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

BYCHQEILESTMQU-XFXZXTDPSA-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	0.12 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.64	ChemAxon
logS	-3.3	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	7	ChemAxon
Refractivity	64.96 m³·mol⁻¹	ChemAxon
Polarizability	25.58 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-9100000000-2e0f1e77d40cf1eab2f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9100000000-2e0f1e77d40cf1eab2f5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar9-9600000000-f257fb5330fa8c38781d	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	splash10-08fr-5950000000-83906ea8eec63eda8ee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9600000000-4cec341190355ebaa8e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9100000000-681f954b00ebadab9980	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9370000000-9188f78aa531d9f5bc6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9200000000-d31065d656fbf543fac7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9300000000-45e472aa108728329088	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9300000000-8c6733edff435e342e53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-02cab8df7e1c56ff2c3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-f2eb9f46fa4edbed46cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9010000000-959987d3f6d69d861b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-01494857f19fc13a4cf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-7cb718f1188e4e255c8d	Spectrum