Showing Compound Nerol oxide (FDB020082)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:47 UTC

Update date

2019-11-26 03:18:27 UTC

Primary ID

FDB020082

Secondary Accession Numbers

FDB017944

Chemical Information

FooDB Name

Nerol oxide

Description

Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran is a member of the class of compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran can be found in alcoholic beverages, citrus, and fruits, which makes xi-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyran a potential biomarker for the consumption of these food products.

CAS Number

1786-08-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran	ChEBI
3,6-Dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyran	ChEBI
3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyran	ChEBI
4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran	ChEBI
4-Methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran	ChEBI
Neryl oxide	ChEBI
Nerol oxide	MeSH
4,8-Epoxy-2,6-dimethyl-2,6-octadiene	db_source
FEMA 3661	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.4 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.43	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.19 m³·mol⁻¹	ChemAxon
Polarizability	18.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H16O

IUPAC name

4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran

InChI Identifier

InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3

InChI Key

FRISMOQHTLZZRP-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CC1CC(C)=CCO1

Average Molecular Weight

152.2334

Monoisotopic Molecular Weight

152.120115134

Classification

Description

Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Not Available

Direct Parent

Pyrans

Alternative Parents

Substituents

Pyran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 78.90%; H 10.59%; O 10.51%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, GC-MS Spectrum	splash10-014i-9000000000-c7728956a05defa6ddc5	Spectrum
GC-MS	xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, GC-MS Spectrum	splash10-014i-9000000000-c7728956a05defa6ddc5	Spectrum
Predicted GC-MS	xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0py0-9500000000-f3d29d3d5c62599d2c0a	Spectrum
Predicted GC-MS	xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-368a69826e2649ef9845	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyj-9500000000-354b9b1ed1b49bee9201	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-0b3a09563832b518f44d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-44e765cd2daec5bef6c7	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5900000000-8df464ef69bfcc97c688	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-067i-9100000000-7599f12f73eed131a3e1	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0hft-9600000000-3fd3ea10d3d866324b8a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9000000000-8b15d65ba863a573bcf2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-bcdd6d965b814b14515c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-a60813a4e90968d64c3f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-1741d255b40beefc00fe	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

MKF46-I:MKF46-I

EAFUS ID

920

Dr. Duke ID

NEROL-OXIDE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

1786-08-9

GoodScent ID

rw1001891

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
oil	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
flower	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
weedy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
diphenyl oxide	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
narcissus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
celery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.