Showing Compound 2-Ethoxynaphthalene (FDB000874)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:44 UTC

Update date

2015-07-20 21:35:24 UTC

Primary ID

FDB000874

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethoxynaphthalene

Description

2-Ethoxynaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Ethoxynaphthalene is a blossom, floral, and grape tasting compound. Based on a literature review very few articles have been published on 2-Ethoxynaphthalene.

CAS Number

93-18-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Ethoxy-naphthalene	HMDB
2-Naphthol ethyl ether	HMDB
b-Naphthyl ethyl ether	HMDB
beta-Ethoxynaphthalene	HMDB
beta-Naphthol ethyl ether	HMDB
beta-Naphthyl ethyl ether	HMDB
Bromelia	HMDB
Ethyl 2-naphthyl ether	HMDB
Ethyl beta-naphtholate	HMDB
Ethyl beta-naphthyl ether	HMDB
Ethyl-beta-napthylether	HMDB
FEMA 2768	HMDB
Nerolin II	HMDB
Nerolin new	HMDB
Neroline	HMDB
β-Ethoxynaphthalene	biospider
β-Naphthol ethyl ether	biospider
Ethyl β-naphtholate	biospider
Naphthalene, 2-ethoxy-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.16	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.8	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	2	ChemAxon
Refractivity	53.72 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	2	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

C12H12O

IUPAC name

2-ethoxynaphthalene

InChI Identifier

InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

InChI Key

GUMOJENFFHZAFP-UHFFFAOYSA-N

Isomeric SMILES

CCOC1=CC2=C(C=CC=C2)C=C1

Average Molecular Weight

172.2231

Monoisotopic Molecular Weight

172.088815006

Classification

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 83.69%; H 7.02%; O 9.29%	DFC
Melting Point	Mp 37.5°	DFC
Boiling Point	Bp 282° (274-275°)	DFC
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	2-Ethoxynaphthalene, non-derivatized, GC-MS Spectrum	splash10-00r6-1900000000-1869422e728a21108f75	Spectrum
GC-MS	2-Ethoxynaphthalene, non-derivatized, GC-MS Spectrum	splash10-00r6-1900000000-1869422e728a21108f75	Spectrum
Predicted GC-MS	2-Ethoxynaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052g-0900000000-e369229287b0e6149768	Spectrum
Predicted GC-MS	2-Ethoxynaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Ethoxynaphthalene, 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-0900000000-13614da9fda0fa22873a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-52ec50a0c74ed0210f1b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016s-1900000000-9ecf6e1961390f7057f8	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-a514669dc3df2951483b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-0900000000-2072feb1b37b19b3b881	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-1e9f05b3cd6aebd427ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-8e846234bc88f9adb7e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fs-0900000000-cdb5746a1999b7e71e70	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-fb22c4fafbba1e4d6c7a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-43b49b77dc545f50975c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-0034ed231218aac7a2cd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0900000000-9804cad3222e54add845	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

6862

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7129

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29688

CRC / DFC (Dictionary of Food Compounds) ID

BLF72-D:BLF72-D

EAFUS ID

2638

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1001631

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