Grundinformationen
- Standard-SMILES
Cc1ccc2cc(C)ccc2c1- InChIKey
YGYNBBAUIYTWBF-UHFFFAOYSA-N- Summenformel
- C12H12
- Durchschnittliche Molmasse
- 156,22 g/mol
- Monoisotopische Masse
- 156,09390038
Überblick
2,6-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.
Namen und Bezeichner
- Bevorzugter Name
- 2,6-Dimethylnaphthalene
- IUPAC
- 2,6-dimethylnaphthalene
- Lokaler Name
- 2,6-Dimethylnaphthalin
- Englischer Name
- 2,6-Dimethylnaphthalene
- Summenformel
- C12H12
- Molmasse
- 156.22
Namen und Synonyme
2,6-DIMETHYLNAPHTHALENE581-42-0Naphthalene, 2,6-dimethyl-2,6-DMNDTXSID002918776U29QW3FMC14330NSC-36852J45.113DDTXCID309187CHEBI:34251RefChem:445727
Weitere Namen anzeigen
naphthalene,2,6-dimethyl-DIMETHYLNAPHTHALENE2,6-Dimethylnaphthalene,99%JACS-581-42-02.6-DiMethylna2,6-DIMETHYLNAPHTALENE2,6-Dimethylnaphthalin2,6-Dimcthylnaphthaline2,6-DIMETHYLNAPHTHALENE 99%
209-464-02,6-Dimethyl-naphthaleneC12H12MFCD000041202,6-dimethyl-naphtaleneCHEMBL19498396789-56-9UNII-76U29QW3FM
Datenbank-Bezeichner
- CAS
581-42-0、96789-56-9- PubChem CID
- 11387
- DTXSID
DTXSID0029187- ChEMBL
CHEMBL194983- ChEBI
CHEBI:34251- UNII
- 76U29QW3FM
- EC Number
- 209-464-0
- Nikkaji
- J45.113D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 132
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Other Classes -> Naphthalenes
Semi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical DescriptionWhite powder; [Alfa Aesar MSDS]
Collision Cross Section128.6 Ų [M+H]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 106 · 106-110 °C (lit.)
- Siedepunkt
- 262 °C · 262 °C (lit.)
- Dichte
- 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.6088(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- almost transparency in Toluene
- Aggregatzustand
- powder to crystal
- Farbe
- White to Almost white
- Wasserlöslichkeit
- 2 mg/L · 2mg/L(25 ºC)
- BRN
- 1903544 · 1903544
- Henry's Law Constant
- 7.8 · 7.8×10-3 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- InChI
- InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
- InChIKey
- YGYNBBAUIYTWBF-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=C(C)C=C2)=CC=C1C
- LogP
- 4.31 · 4.310
- CAS Datenbank
- 581 · 581-42-0(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2,6-Dimethylnaphthalene (581-42-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.
Warning
H400 (92%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Naphthalene, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Naphthalenes.
Hazard Classes and CategoriesAquatic Acute 1 (92%)
Toxikologische Informationen
USGS Health-Based Screening Levels for Evaluating Water-Quality
2,6-Dimethylnaphthalene
Semi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2902.90.9000
- risk_code
- 50/53
- hazard_code
- N
- safety_code
- 22-24/25-61-60
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
General Manufacturing InformationNaphthalene, 2,6-dimethyl-: ACTIVE
Anwendungen
Verwenden2,6-Dimethylnaphthalene hs been used as a substrate in intramolecular isotope effect experiments to compare substrate dynamics in CYP2E1 and CYP2A6.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A dimethylnaphthalene carrying methyl groups at positions 2 and 6.
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