Showing Compound 2-(2-Methylpropoxy)naphthalene (FDB013700)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:51 UTC

Update date

2015-07-20 23:01:35 UTC

Primary ID

FDB013700

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(2-Methylpropoxy)naphthalene

Description

2-(2-Methylpropoxy)naphthalene 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-(2-Methylpropoxy)naphthalene is a sweet, blossom, and fruity tasting compound. Based on a literature review very few articles have been published on 2-(2-Methylpropoxy)naphthalene.

CAS Number

2173-57-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(2-Methylpropoxy)-naphthalene	HMDB
2-Isobutoxy-naphthalene	HMDB
2-Isobutoxynaphthalene	HMDB
2-Naphthyl isobutyl ether	HMDB
beta-Naphthol isobutyl ether	HMDB
beta-Naphthyl isobutyl ether	HMDB
Ether, isobutyl(2-naphthyl)	HMDB
FEMA 3719	HMDB
Fragarol	HMDB
Fragarole	HMDB
Isobutyl 2-naphthyl ether	HMDB
Isobutyl beta-naphthyl ether	HMDB
Naphthalene, 2-isobutoxy- (7ci,8ci)	HMDB
Nerolin fragarol	HMDB
2-(2-Methylpropoxy)naphthalene	db_source
2-naphthyl Isobutyl Ether	biospider
Beta-naphthol isobutyl ether	biospider
Beta-naphthyl isobutyl ether	biospider
Naphthalene, 2-(2-methylpropoxy)-	biospider
Naphthalene, 2-isobutoxy-	biospider
Naphthalene, 2-isobutoxy- (7CI,8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.65	ALOGPS
logP	4.05	ChemAxon
logS	-5	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	3	ChemAxon
Refractivity	62.72 m³·mol⁻¹	ChemAxon
Polarizability	23.82 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

C14H16O

IUPAC name

2-(2-methylpropoxy)naphthalene

InChI Identifier

InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

InChI Key

XOHIHZHSDMWWMS-UHFFFAOYSA-N

Isomeric SMILES

CC(C)COC1=CC2=CC=CC=C2C=C1

Average Molecular Weight

200.2762

Monoisotopic Molecular Weight

200.120115134

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

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 83.96%; H 8.05%; O 7.99%	DFC
Melting Point	Mp 33°	DFC
Boiling Point	Bp 307°	DFC
Experimental Water Solubility	0.00123 mg/mL	CHEMICALS INSPECTION AND TESTING INSTITU (1992)
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-(2-Methylpropoxy)naphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-1910000000-3a6831e046b99bc03c76	Spectrum
GC-MS	2-(2-Methylpropoxy)naphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-1910000000-3a6831e046b99bc03c76	Spectrum
Predicted GC-MS	2-(2-Methylpropoxy)naphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-5900000000-8f12d624724e3d8696ad	Spectrum
Predicted GC-MS	2-(2-Methylpropoxy)naphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-(2-Methylpropoxy)naphthalene, 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-3090000000-2e466dd331803113ab48	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-9370000000-d2e159cd88f94f54d151	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-ccd475f7e1604d06fb88	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-d99fa25664cbd0762f8b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0900000000-c03663cf8ccb2845402e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-b5ebca08d29d1755105a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-0940000000-2edcabb7d586f30b5bfc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2900000000-9280b8d18e77d827eb70	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-1900000000-075878590bdde27750e4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-2fb9f787db46a9bc1ce8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-30f2eda2e9ea79c65563	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0900000000-8a1c4d3de4567b76e0d4	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15722

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

16582

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35076

CRC / DFC (Dictionary of Food Compounds) ID

BLN50-J:JFZ96-D

EAFUS ID

2639

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

rw1020171

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