Showing Compound Linalool 3,7-oxide (FDB014038)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:03 UTC

Update date

2019-11-26 03:09:27 UTC

Primary ID

FDB014038

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalool 3,7-oxide

Description

Cnidiol C belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Cnidiol C is a floral and flower tasting compound. Cnidiol C has been detected, but not quantified in, citrus. This could make cnidiol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cnidiol C.

CAS Number

14049-11-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-ol	HMDB
2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyran	HMDB
2,6,6-trimethyl-2-vinyl-5-hydroxytetrahydropyran	biospider
2H-Pyran-3-ol, 6-ethenyl-tetrahydro-2,2,6-trimethyl-	biospider
2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-	biospider
2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-	biospider
3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyran	HMDB
6-Ethenyl-3,4,5,6-tetrahydro-2,2,6-trimethyl-2H-pyran-3-ol	HMDB
6-Ethenyl-tetrahydro-2,2,6-trimethyl-2H-pyran-3-ol	HMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-2H-pyran-3-ol	HMDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.04 m³·mol⁻¹	ChemAxon
Polarizability	19.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H18O2

IUPAC name

6-ethenyl-2,2,6-trimethyloxan-3-ol

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3

InChI Key

BCTBAGTXFYWYMW-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)OC(C)(CCC1O)C=C

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 97-98°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D +15.8	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9200000000-82ac429313d987d6c643	Spectrum
Predicted GC-MS	Linalool 3,7-oxide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00or-9820000000-9743b7c8b441a54d7e37	Spectrum
Predicted GC-MS	Linalool 3,7-oxide, 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	splash10-00di-2900000000-7d503b1a5e93e182f71d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fzj-9400000000-aa02d627bea574941065	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldr-9000000000-5be74a3b77b506049309	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-daff00d57437e851415c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-6900000000-ca6c09b40b7945d8ed84	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-4e7a653f716f22157f7a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00y0-9600000000-7b6fa02aa6435b837897	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-18150662edbd1892e3cf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-d919d901703fa2e6b26e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-7900000000-27d740975abbc5dd710f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-9700000000-d018480f2e7db05adc2a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24591

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

26396

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35365

CRC / DFC (Dictionary of Food Compounds) ID

JMV80-X:JMV80-X

EAFUS ID

2040

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00010325

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

14049-11-7

GoodScent ID

rw1378061

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference