Showing Compound 1-Methylnaphthalene (FDB010838)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:19 UTC

Update date

2019-11-26 03:04:11 UTC

Primary ID

FDB010838

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methylnaphthalene

Description

1-Methylnaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1-Methylnaphthalene is a camphor, chemical, and medicinal tasting compound. 1-Methylnaphthalene is found, on average, in the highest concentration within black walnuts (Juglans nigra). 1-Methylnaphthalene has also been detected, but not quantified in, asian pears (Pyrus pyrifolia) and corns (Zea mays). This could make 1-methylnaphthalene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Methylnaphthalene.

CAS Number

90-12-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
alpha-Methylnaphthalene	ChEBI
a-Methylnaphthalene	Generator
Α-methylnaphthalene	Generator
1-Methyl naphthalene	HMDB
1-Methyl-naphthalene	HMDB
alpha-Methyl naphthalenes	HMDB
alpha-Methyl-naphthalene	HMDB
FEMA 3193	HMDB
Methyl naphthalene	HMDB
Methyl-1-naphthalene	HMDB
Methyl-naphthalene	HMDB
Naphthalene, methyl-, homopolymer	HMDB
Polymethylnaphthalene	HMDB
α-methylnaphthalene	biospider
Alpha-methyl naphthalenes	biospider
Alpha-methylnaphthalene	biospider
Naphthalene, 1-methyl-	biospider
Naphthalene, alpha-methyl-	biospider
Naphthalene, methyl-	biospider
α-methylnaphthalene	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.48	ChemAxon
logS	-3.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.55 m³·mol⁻¹	ChemAxon
Polarizability	16.61 Å³	ChemAxon
Number of Rings	2	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

C11H10

IUPAC name

1-methylnaphthalene

InChI Identifier

InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

InChI Key

QPUYECUOLPXSFR-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=CC2=CC=CC=C12

Average Molecular Weight

142.1971

Monoisotopic Molecular Weight

142.07825032

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
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

methylnaphthalene (CHEBI:50717 )

Ontology

Disposition

Route of exposure:

Parenteral:

Inhalation

Enteral:

Ingestion

Sludge

Biological:

Plant

Role

Indirect biological role:

Carcinogen

Environmental role:

Environmental contaminant

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 92.91%; H 7.09%	DFC
Melting Point	Fp -22°	DFC
Boiling Point	Bp12 110°	DFC
Experimental Water Solubility	0.0258 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	3.87	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 1.02	DFC
Refractive Index	n20D 1.6174	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-2900000000-53cda581a6605326e48c	2014-09-20	View Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-5900000000-1053593aad42a77aa98b	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-2900000000-56264ce7fb87f61d59e3	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-3900000000-466eebbbc710f9d74e3b	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-3900000000-5b7a1e8903022a3f5a57	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-0900000000-e017871c9adc6ee00fb9	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-0900000000-e2ebef06c838787a1720	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-5900000000-1053593aad42a77aa98b	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-2900000000-56264ce7fb87f61d59e3	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-3900000000-466eebbbc710f9d74e3b	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-3900000000-5b7a1e8903022a3f5a57	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-0900000000-e017871c9adc6ee00fb9	Spectrum
GC-MS	1-Methylnaphthalene, non-derivatized, GC-MS Spectrum	splash10-0006-0900000000-e2ebef06c838787a1720	Spectrum
Predicted GC-MS	1-Methylnaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-0900000000-0da70ea2233c3affb638	Spectrum
Predicted GC-MS	1-Methylnaphthalene, 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	splash10-0006-0900000000-9a9a9f94bee2dbaba3c0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-5692907557a9baf3d257	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-3900000000-7eef39e40fe85545ba50	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-4b4ea885969f2a72f1b7	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-4b4ea885969f2a72f1b7	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-e204af06be24fa547ed9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-c989a442d4404542ed61	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-4c5f4b7cbec6cfd38b14	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9800000000-c7005946673c7bd7a926	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-84dab5fd9e005e323db0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-84dab5fd9e005e323db0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-3a4e7194998e40dc39cf	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

50717

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32860

CRC / DFC (Dictionary of Food Compounds) ID

FPL81-D:FPL81-D

EAFUS ID

2411

Dr. Duke ID

1-METHYLNAPHTHALENE

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

rw1008021

SuperScent ID

Not Available

Wikipedia ID

1-Methylnaphthalene

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