Results for:
PubChem ID: 7002

1-methylnaphthalene

Mass-Spectra

Compound Details

Synonymous names
1-METHYLNAPHTHALENE
90-12-0
METHYLNAPHTHALENE
alpha-Methylnaphthalene
1321-94-4
Naphthalene, 1-methyl-
Naphthalene, methyl-
1-methyl-naphthalene
1-Methylnapththalene
alpha-methyl naphthalenes
Methyl naphthalene
FEMA No. 3193
.alpha.-Methylnaphthalene
Methyl-1-naphthalene
CHEMBL383808
DTXSID9020877
CHEBI:50717
E7SK1Y1311
NSC-3574
MFCD00004034
DTXCID30877
FEMA Number 3193
Naphthalene, alpha-methyl-
1-Methylnaphthalene, analytical standard
CAS-90-12-0
1-Methyl naphthalene
CCRIS 6151
HSDB 5268
NSC 3574
EINECS 201-966-8
UNII-E7SK1Y1311
AI3-15378
methyl-naphthalene
1-methylnaphtalene
Naphthalene, 1-methyl-; 1-Methylnaphthalene; Mechinafu H; Methynaph H; NSC 3574; ?-Methylnaphthalene
MECHINAFU H
METHYNAPH H
naphthalene, 1-methyl
alpha-methyl-naphthalene
bmse000531
EC 201-966-8
1-Methylnaphthalene, 95%
1-Methylnaphthalene, 96%
MLS001050152
BIDD:ER0662
1-Methylnaphthalene, >=95%
WLN: L66J B1
FEMA 3193
DTXSID10225161
NSC3574
1-METHYLNAPHTHALENE [FHFI]
1-METHYLNAPHTHALENE [HSDB]
AMY38999
Tox21_201768
Tox21_300339
BDBM50159279
STL283953
AKOS000120012
MCULE-4027275839
NCGC00091700-01
NCGC00091700-02
NCGC00091700-03
NCGC00254488-01
NCGC00259317-01
PD124014
SMR001216533
DB-049234
DB-078596
M0371
NS00002590
EN300-19783
1-Methylnaphthalene 10 microg/mL in Cyclohexane
1-Methylnaphthalene 10 microg/mL in Acetonitrile
A806392
A843450
Q161656
J-505002
Z104475342
1-Methylnaphthalene, TraceCERT(R), certified reference material
InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H
Microorganism:

Yes

IUPAC name1-methylnaphthalene
SMILESCC1=CC=CC2=CC=CC=C12
InchiInChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
FormulaC11H10
PubChem ID7002
Molweight142.2
LogP3.9
Atoms11
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds
CHEBI-ID50717
Supernatural-IDSN0311939

mVOC Specific Details

Boiling Point
DegreeReference
244 °C peer reviewed
Volatilization
The Henry's Law constants for 1- and 2-methylnaphthalene are 5.14X10-4 and 5.18X10-4 atm-cu m/mole, respectively(1). These Henry's Law constants indicate that methylnaphthalenes are expected to volatilize from water surfaces(2). Based on these Henry's Law constants, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 5.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.3 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 23 to 78 days if adsorption is considered(4). The Henry's Law constants for 1- and 2-methylnaphthalene indicate that volatilization from moist soil surfaces may occur(SRC). Methylnaphthalenes are not expected to volatilize from dry soil surfaces(SRC) based upon vapor pressures of 0.067 mm Hg(5) and 0.055 mm Hg(6) for 1- and 2-methylnaphthalene, respectively.
Literature: (1) Altschuh J et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Jan 5, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (4) US EPA; EXAMS II Computer Simulation (1987) (5) Macknick AB, Prausnitz JM; J Chem Eng Data 24: 175-8 (1979) (6) Karyakin NV et al; Zh Fiz Khim 42: 1814-16 (1968)
Literature: #The Henry's Law constant for 1-methylnaphthalene is reported as 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 1-methylnaphthalene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.3 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 23-41 days if adsorption is considered(3). 1-Methylnaphthalene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Methylnaphthalene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.067 mm Hg(4).
Literature: (1) Altschuh J et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Macknick AB, Prausnitz JM; J Chem Eng Data 24: 175-8 (1979)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of methylnaphthalenes can be estimated to be 2530(SRC). However, 1-methylnaphthalene has reported Koc values of 2290(2) and 4400(3) and 2-methylnaphthalene has a reported Koc value of 4350(2) and measured Koc value of 8500(3). According to a classification scheme(4), these Koc values suggest that methylnaphthalenes are expected to have slight to no mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Jan 5, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Sabljic A et al; Chemosphere 31: 4489-514 (1995) (3) Sabljic A, Protic M; Bull Environ Contam Toxicol 28: 162-5 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #A log Koc value of 3.36 was reported in soil(1). An average log Kp for 1-methylnaphthalene of 1.96 was determined from 17 measurements(2). The log Koc values for 1-methylnaphthalene in 88 sediment samples were 2.76-5.78(3). According to a classification scheme(4), these Koc values suggest that 1-methylnaphthalene is expected to have slight to no mobility in soil. The logarithmic sorption coefficient of 1-methylnaphthalene to snow was 5.79(5).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (2) Vowles PD, Mantoura RFC; Chemosphere 16: 109-16 (1987) (3) Hawthorne SB et al; Environ Toxicol Chem 25: 2901-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Roth CM et al; Environ Sci Technol 38: 4078-84 (2004)
Vapor Pressure
PressureReference
0.067 mm Hg at 25 deg CMacknick AB, Prausnitz JM; J Chem Eng Data 24: 175-8 (1979)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAPhillips et al. 2007
ProkaryotaEnterobacter CloacaeNANAJünger et al. 2012
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium TuberculosisVersaTREKTD/GC-MSno
ProkaryotaEnterobacter CloacaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno