Hmdb loader

Showing metabocard for 1-Methylnaphthalene (HMDB0032860)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:19 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032860
Secondary Accession Numbers
  • HMDB32860
Metabolite Identification
Common Name1-Methylnaphthalene
Description1-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. 1-Methylnaphthalene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-Methylnaphthalene.
Structure
Data?1563862318
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032860 (1-Methylnaphthalene)


  Mrv1652304272019002D          

 11 12  0  0  0  0            999 V2000
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032860 (1-Methylnaphthalene)

HMDB0032860
     RDKit          3D
1-Methylnaphthalene
 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.8247   -1.8187   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.4550    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.6620    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.9229    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    2.1237    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.0258    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.2138    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.1008   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.1590   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.3101   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.2337   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.7533    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -2.1460   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.5387    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.4664    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    2.7650    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    3.1048    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    2.1939    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    0.1899   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.0566   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -2.2980   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0032860 (1-Methylnaphthalene)


  Mrv1652304272019002D          

 11 12  0  0  0  0            999 V2000
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032860

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC2=CC=CC=C12

> <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

> <FORMULA>
C11H10

> <MOLECULAR_WEIGHT>
142.1971

> <EXACT_MASS>
142.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.61425946872359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylnaphthalene

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.476143962

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.549400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylnaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032860 (1-Methylnaphthalene)

HMDB0032860
     RDKit          3D
1-Methylnaphthalene
 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.8247   -1.8187   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.4550    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.6620    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.9229    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    2.1237    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.0258    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.2138    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.1008   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.1590   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.3101   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.2337   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.7533    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -2.1460   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.5387    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.4664    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    2.7650    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    3.1048    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    2.1939    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    0.1899   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.0566   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -2.2980   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

PDB for HMDB0032860 (1-Methylnaphthalene)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    4   10                                                       
CONECT    8    3   11                                                       
CONECT    9    1    5   11                                                  
CONECT   10    6    7   11                                                  
CONECT   11    8    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0032860 (1-Methylnaphthalene)

COMPND    HMDB0032860
HETATM    1  C1  UNL     1      -1.825  -1.819  -0.118  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.290  -0.455   0.018  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.111   0.662   0.200  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.575   1.923   0.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.217   2.124   0.274  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.630   1.026   0.093  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.001   1.214   0.041  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.804   0.101  -0.139  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.255  -1.159  -0.262  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.890  -1.310  -0.206  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.063  -0.234  -0.029  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.928  -1.753   0.079  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.716  -2.146  -1.183  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.428  -2.539   0.603  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.178   0.466   0.235  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.225   2.765   0.462  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.251   3.105   0.367  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.405   2.194   0.138  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.882   0.190  -0.188  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.854  -2.057  -0.405  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.458  -2.298  -0.302  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
END
Download

SMILES for HMDB0032860 (1-Methylnaphthalene)

CC1=CC=CC2=CC=CC=C12
Download

INCHI for HMDB0032860 (1-Methylnaphthalene)

InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-MethylnaphthaleneChEBI
a-MethylnaphthaleneGenerator
Α-methylnaphthaleneGenerator
1-Methyl naphthaleneHMDB
1-Methyl-naphthaleneHMDB
alpha-Methyl naphthalenesHMDB
alpha-Methyl-naphthaleneHMDB
FEMA 3193HMDB
Methyl naphthaleneHMDB
Methyl-1-naphthaleneHMDB
Methyl-naphthaleneHMDB
Naphthalene, methyl-, homopolymerHMDB
PolymethylnaphthaleneHMDB
Chemical FormulaC11H10
Average Molecular Weight142.1971
Monoisotopic Molecular Weight142.07825032
IUPAC Name1-methylnaphthalene
Traditional Name1-methylnaphthalene
CAS Registry Number90-12-0
SMILES
CC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
InChI KeyQPUYECUOLPXSFR-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndirect biological roleIndustrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-22 °CNot Available
Boiling Point241.00 to 245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.026 mg/mL at 25 °CNot Available
LogP3.87Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available125.203http://allccs.zhulab.cn/database/detail?ID=AllCCS00002019
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.84ALOGPS
logP3.48ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.55 m³·mol⁻¹ChemAxon
Polarizability16.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.48731661259
DarkChem[M-H]-127.21931661259
DeepCCS[M-2H]-162.98530932474
DeepCCS[M+Na]+138.33130932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-128.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethylnaphthaleneCC1=CC=CC2=CC=CC=C121916.4Standard polar33892256
1-MethylnaphthaleneCC1=CC=CC2=CC=CC=C121299.2Standard non polar33892256
1-MethylnaphthaleneCC1=CC=CC2=CC=CC=C121313.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-5900000000-1053593aad42a77aa98b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-2900000000-56264ce7fb87f61d59e32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-3900000000-466eebbbc710f9d74e3b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-3900000000-5b7a1e8903022a3f5a572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-0900000000-e017871c9adc6ee00fb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene CI-B (Non-derivatized)splash10-0006-0900000000-e2ebef06c838787a17202017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-5900000000-1053593aad42a77aa98b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-2900000000-56264ce7fb87f61d59e32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-3900000000-466eebbbc710f9d74e3b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-3900000000-5b7a1e8903022a3f5a572018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene EI-B (Non-derivatized)splash10-0006-0900000000-e017871c9adc6ee00fb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylnaphthalene CI-B (Non-derivatized)splash10-0006-0900000000-e2ebef06c838787a17202018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylnaphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-0da70ea2233c3affb6382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylnaphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-2900000000-53cda581a6605326e48c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 10V, Positive-QTOFsplash10-0006-0900000000-9a9a9f94bee2dbaba3c02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 20V, Positive-QTOFsplash10-0006-0900000000-5692907557a9baf3d2572015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 40V, Positive-QTOFsplash10-014l-3900000000-7eef39e40fe85545ba502015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 10V, Negative-QTOFsplash10-0006-0900000000-4b4ea885969f2a72f1b72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 20V, Negative-QTOFsplash10-0006-0900000000-4b4ea885969f2a72f1b72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 40V, Negative-QTOFsplash10-0006-0900000000-e204af06be24fa547ed92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 10V, Positive-QTOFsplash10-0006-0900000000-c989a442d4404542ed612021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 20V, Positive-QTOFsplash10-0006-2900000000-4c5f4b7cbec6cfd38b142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 40V, Positive-QTOFsplash10-00mo-9800000000-c7005946673c7bd7a9262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 10V, Negative-QTOFsplash10-0006-0900000000-84dab5fd9e005e323db02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 20V, Negative-QTOFsplash10-0006-0900000000-84dab5fd9e005e323db02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylnaphthalene 40V, Negative-QTOFsplash10-0006-1900000000-3a4e7194998e40dc39cf2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010838
KNApSAcK IDC00050647
Chemspider ID6736
KEGG Compound IDC14082
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Methylnaphthalene
METLIN IDNot Available
PubChem Compound7002
PDB IDNot Available
ChEBI ID50717
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Adachi K: Mass fragmentographic determination of polymethylnaphthalene and polymethylphenanthrene in a crude oil and in marine organisms. Bull Environ Contam Toxicol. 1980 Sep;25(3):416-23. [PubMed:6893557 ]
  2. Jin M, Kijima A, Suzuki Y, Hibi D, Ishii Y, Nohmi T, Nishikawa A, Ogawa K, Umemura T: In vivo genotoxicity of 1-methylnaphthalene from comprehensive toxicity studies with B6C3F1 gpt delta mice. J Toxicol Sci. 2012;37(4):711-21. [PubMed:22863852 ]
  3. Kameda T, Inazu K, Asano K, Murota M, Takenaka N, Sadanaga Y, Hisamatsu Y, Bandow H: Prediction of rate constants for the gas phase reactions of triphenylene with OH and NO3 radicals using a relative rate method in CCl4 liquid phase-system. Chemosphere. 2013 Jan;90(2):766-71. doi: 10.1016/j.chemosphere.2012.09.071. Epub 2012 Oct 22. [PubMed:23084261 ]
  4. Kwon HC, Kwon JH: Measuring aqueous solubility in the presence of small cosolvent volume fractions by passive dosing. Environ Sci Technol. 2012 Nov 20;46(22):12550-6. doi: 10.1021/es3035363. Epub 2012 Oct 29. [PubMed:23088587 ]
  5. Wang Y, Lonard DM, Yu Y, Chow DC, Palzkill TG, O'Malley BW: Small molecule inhibition of the steroid receptor coactivators, SRC-3 and SRC-1. Mol Endocrinol. 2011 Dec;25(12):2041-53. doi: 10.1210/me.2011-1222. Epub 2011 Nov 3. [PubMed:22053001 ]
  6. Shintani M, Matsuo Y, Sakuraba S, Matubayasi N: Interaction of naphthalene derivatives with lipids in membranes studied by the 1H-nuclear Overhauser effect and molecular dynamics simulation. Phys Chem Chem Phys. 2012 Oct 28;14(40):14049-60. Epub 2012 Sep 17. [PubMed:22983117 ]
  7. Kleemann R, Meckenstock RU: Anaerobic naphthalene degradation by Gram-positive, iron-reducing bacteria. FEMS Microbiol Ecol. 2011 Dec;78(3):488-96. doi: 10.1111/j.1574-6941.2011.01193.x. Epub 2011 Sep 22. [PubMed:22066721 ]
  8. Govindarajan M, Karabacak M: FT-IR, FT-Raman and UV spectral investigation: computed frequency estimation analysis and electronic structure calculations on 1-bromo-2-methylnaphthalene. Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jan 15;101:314-24. doi: 10.1016/j.saa.2012.09.099. Epub 2012 Oct 12. [PubMed:23123238 ]
  9. Lopez ER, Pensado AS, Fernandez J, Harris KR: On the density scaling of pVT data and transport properties for molecular and ionic liquids. J Chem Phys. 2012 Jun 7;136(21):214502. doi: 10.1063/1.4720070. [PubMed:22697553 ]
  10. Wang LF, Wu QJ, Zu LL: [Laser-induced fluorescence of 1-methylnaphthalene in a supersonic jet expansion]. Guang Pu Xue Yu Guang Pu Fen Xi. 2011 Nov;31(11):2965-8. [PubMed:22242496 ]
  11. Liu J, Tang X, Zhang Y, Zhao W: Determination of the volatile composition in brown millet, milled millet and millet bran by gas chromatography/mass spectrometry. Molecules. 2012 Feb 24;17(3):2271-82. doi: 10.3390/molecules17032271. [PubMed:22367023 ]
  12. Molloy JK, Kotova O, Peacock RD, Gunnlaugsson T: Synthesis of luminescent homo-dinuclear cationic lanthanide cyclen complexes bearing amide pendant arms through the use of copper catalysed (1,3-Huisgen, CuAAC) click chemistry. Org Biomol Chem. 2012 Jan 14;10(2):314-22. doi: 10.1039/c1ob06203d. Epub 2011 Nov 9. [PubMed:22071980 ]
  13. Berdugo-Clavijo C, Dong X, Soh J, Sensen CW, Gieg LM: Methanogenic biodegradation of two-ringed polycyclic aromatic hydrocarbons. FEMS Microbiol Ecol. 2012 Jul;81(1):124-33. doi: 10.1111/j.1574-6941.2012.01328.x. Epub 2012 Mar 8. [PubMed:22324881 ]
  14. Baedecker MJ, Eganhouse RP, Bekins BA, Delin GN: Loss of volatile hydrocarbons from an LNAPL oil source. J Contam Hydrol. 2011 Nov 1;126(3-4):140-52. doi: 10.1016/j.jconhyd.2011.06.006. Epub 2011 Jul 19. [PubMed:22115081 ]
  15. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .