1,6-Dimethylnaphthalene

HCID 11328

基本情報

CAS
575-43-9
標準SMILES
Cc1ccc2c(C)cccc2c1
InChIKey
CBMXCNPQDUJNHT-UHFFFAOYSA-N
分子式
C12H12
平均分子量
156.22 g/mol
単同位体質量
156.09390038

概要

1,6-dimethylnaphthalene is a clear pale yellow liquid. (NTP, 1992)

名称と識別子

優先名称
1,6-Dimethylnaphthalene
IUPAC
1,6-dimethylnaphthalene
英語名
1,6-Dimethylnaphthalene
分子式
C12H12
分子量
156.22

名称と別名

1,6-DIMETHYLNAPHTHALENE575-43-9Naphthalene, 1,6-dimethyl-DTXSID7022415DXN13WI5EYNSC-52966DTXCID302415CHEBI:34065RefChem:73604209-385-11,6-DMN1,6-Dimethyl-Naphthalene
名称をさらに表示
MLS002667564CHEMBL363803MFCD000040391,?6-?DimethylnaphthaleneSMR001216530HSDB 6024EINECS 209-385-1UNII-DXN13WI5EY

データベース識別子

CAS
575-43-9
PubChem CID
11328
DTXSID
DTXSID7022415
ChEMBL
CHEMBL363803
ChEBI
CHEBI:34065
UNII
DXN13WI5EY
EC Number
209-385-1
Nikkaji
J53.716K

物性

構造計算による物性

XLogP
4.4
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
0
重原子数
12

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Naphthalenes

Volatile Organic Compound (VOC)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP4.27
Density · 2 件

1.009 at 61.3 °F (NTP, 1992) - Denser than water; will sink

1.003 @ 20 °C

Solubility · 2 件

less than 1 mg/mL at 68.9 °F (NTP, 1992)

Insoluble in water; sol in ether and benzene

Flash Point · 2 件

greater than 230 °F (NTP, 1992)

This chemical has a flash point of >110 °C (>230 °F).

物理化学的性質

融点
-16.9 °C · -16.9 °C
沸点
264 °C · 264 °C
比重(密度)
1.003 g/cm3 · 1.003 g/cm3

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationNaphthalene, 1,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Fire PotentialIt is probably combustible.
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation.
Hazards Summary · 2 件

May cause skin irritation and photosensitization; [HSDB] May cause irritation; [MSDSonline]

The major hazards encountered in the use and handling of 1,6-dimethylnaphthalene stem from its toxicologic properties. Toxic primarily via dermal contact and inhalation. Exposure to this substance may occur from its presence as a combustion product of fossil fuels such as coal, gasoline, and heating oil. Effects from exposure include skin irritation and photosensitization. Before implementing land disposal of waste 1,6-dimethylnaphthalene, consult with environmental regulatory agencies for guidance.

Reactive GroupHydrocarbons, Aromatic

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be use. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Storage ConditionsYou should store this chemical at ambient temperatures and away from oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION.
Cleanup Methods · 1 件

If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 3 件

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

The following wastewater treatment technology has been investigated for dimethylnaphthalene: Activated carbon. /Dimethlynaphthalene/

The following wastewater treatment technology has been investigated for naphthalene: Biological treatment. /Naphthalene/

毒性情報

Interactions · 1 件

80 male and female young adult golden Syrian hamsters were divided into groups. Group A was the control group. Groups B, C, and D were treated by painting of the left buccal pouch 3 times/wk with a 0.5% solution of 7,12-dimethylbenz(a)anthracene in heavy mineral oil. Group C was painted with mineral oil containing 0.3% 1,4-dimethylnaphthalene. This group showed intermediate tumor numbers and sizes. Apparently 1,4-dimethylnaphthalene retards development of epidermoid carcinomas in hamster buccal pouches induced by 7,12-dimethylbenz(a)anthracene. /1,4-Dimethylnaphthalene/

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 4,900(SRC), determined from a structure estimation method(2), indicates that 1,6-dimethylnaphthalene is expected to have slight to no mobility in soil(SRC). Volatilization of 1,6-dimethylnaphthalene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 4.2X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1,6-Dimethylnaphthalene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.46X10-2 mm Hg(4). A 54.5% loss after 7 days in a marine water die-away study with sediment inoculum from Dunstaffnage Bay, Scotland(5), indicates that biodegradation may be an important fate process in the terrestrial environment.

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 4,900(SRC), determined from a structure estimation method(2), indicates that 1,6-dimethylnaphthalene is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 4.2X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 6 hrs and 6 days, respectively(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 51 days if adsorption is considered(5). According to a classification scheme(6), an estimated BCF of 520(SRC), from an estimated log Kow of 4.3(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is high(SRC). A 54.5% loss after 7 days in a marine water die-away study with sediment inoculum from Dunstaffnage Bay, Scotland(9), indicates that biodegradation may be an important fate process in the aquatic environment.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,6-dimethylnaphthalene, which has a vapor pressure of 1.46X10-2 mm Hg at 25 °C(2), is expected to exist primarily as a vapor in the ambient atmosphere. Vapor-phase 1,6-dimethylnaphthalene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 5 hrs(SRC), calculated from its rate constant of 6.34X10-11 cu cm/molecule-sec at 25 °C(3). Based upon aqueous photolysis data for 1- and 2-methylnaphthalene(4), 1,6-dimethylnaphthalene may undergo direct photolysis in the atmosphere(SRC).

Food Survey Values · 2 件

1,6-Dimethylnaphthalene was found to be a volatile component in steamed meat from a southeast Asian crab, Charybidis feriatus. Concentrations in the leg, body, and carapace were 1.9, 1.1, and 18.9 ug/g, respectively(1).

1,6-Dimethylnaphthalene was identified in stored liquid smoke flavorings obtained from oak, cherry, beech, poplar, and vine shoots at concns of 3.38, 2.28, 1.84, 15.03, and 4.22 ug/kg, obtained at max temps of 530, 550, 532, 536, and 559 °C, respectively(1). Concns decreased when stored in polyethylene flasks - 1.60 for beech, 1.09 for poplar, and 1.36 ug/kg(1).

Adverse EffectsDermatotoxin - PICD (photoirritant contact dermatitis).
Effluent Concentrations · 2 件

1,6-Dimethylnaphthalene was identified as a stack emission(1) and a component of fly ash(2) from waste incinerators. The compound was detected at a total concn of 0.16 mg/mile in conjunction with the 1,7- and 1,3-isomers from gasoline-fueled high-emitter light duty motor vehicle exhaust sampled during summer near Denver, CO(3).

Alkylaromatics, alkanes, aldehydes, dimethyl polysulfides and miscellaneous compounds were determined over 15 months at a coastal site, Vineyard Sound, Massachusetts. Alkylnaphthalenes showed a contrasting pattern with highest levels occurring during the winter months and the lowest in summer; this was best explained by a dominant wintertime source such as space heating oil use(1). A mean seawater concentration of 1.9 ng/liter and a range of 0.0-4.2 ng/liter was reported for 1,6-dimethylnaphthalene(1).

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,6-dimethylnaphthalene can be estimated to be 4,900(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,6-dimethylnaphthalene is expected to have slight to no mobility in soil.

法規制情報

Atmospheric Standards · 1 件

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Alkyl naphthalenes is produced, as an intermediate or a final product, by process units covered under this subpart. /Alkyl Naphthalenes/

化学と産業

薬理情報

Metabolism/Metabolites · 2 件

Yields 5-methyl-2-naphthoic acid in Nocardia... /from table/

In /rat/ urine, the following substances were identified and quantified by GC peak areas: unchanged 1,6-dimethylnaphthalene, 1-methyl-hydroxynaphthalenes, 1-hydroxymethyl-6-methylnaphthalene, 1,6-dimethyl-thionaphthalene, 6-methyl-1-naphthoic aldehyde, 6-methyl-1-naphthoic acid, 1,6-dimethyl-thionaphthalene and 1,6-dimethyl-methylthionaphthalene.

Absorption, Distribution and Excretion · 1 件

The distribution, excretion and metabolism of 1,6-dimethylnaphthalene following i.p. administration of a single dose of 20 mg/kg to rats, was investigated using radiotracer (3H) and a gas chromatography-mass spectrometry technique (GC-MS). After 72 hr, about 94% of the given dose was excreted in urine and feces. In organs and tissues, the highest concentration during the first hours after administration was detected in fat, liver, spleen and kidneys. Then gradual decline of tritium was noticed in all examined tissues.

用途と製造

General Manufacturing InformationCMPD ISOLATED /FROM MINERAL OIL FRACTIONS OF CRUDE PETROLEUM/ INCLUDED ... DI-, TRI-, AND TETRAMETHYLNAPHTHALENES ... /DIMETHYLNAPHTHALENES/

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