Basic information
- CAS
581-42-0- Standard SMILES
Cc1ccc2cc(C)ccc2c1- InChIKey
YGYNBBAUIYTWBF-UHFFFAOYSA-N- Molecular formula
- C12H12
- Average molar mass
- 156.22 g/mol
- Monoisotopic mass
- 156.09390038
Overview
2,6-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.
Names & identifiers
- Preferred name
- 2,6-Dimethylnaphthalene
- IUPAC
- 2,6-dimethylnaphthalene
- English name
- 2,6-Dimethylnaphthalene
- Molecular formula
- C12H12
- Molecular weight
- 156.22
Names & synonyms
2,6-DIMETHYLNAPHTHALENE581-42-0Naphthalene, 2,6-dimethyl-2,6-DMNDTXSID002918776U29QW3FMC14330NSC-36852J45.113DDTXCID309187CHEBI:34251RefChem:445727
Show more names
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
Database identifiers
- 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
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
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]+
Physicochemical properties
- Melting point
- 106 · 106-110 °C (lit.)
- Boiling point
- 262 °C · 262 °C (lit.)
- Density
- 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.6088(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- almost transparency in Toluene
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- 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 DataBase Reference
- 581 · 581-42-0(CAS DataBase Reference)
- FDA UNII
- 76 U29QW3FM · 76U29QW3FM
- EPA Substance Registry System
- 2 · 2,6-Dimethylnaphthalene (581-42-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P501
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- N
- Risk Statements
- 50 · 50/53
- Safety Statements
- 22 · 22-24/25-61-60
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2902.9 · 2902.90.9000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1
Safety & regulation
GHS classification
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.
Hazard information
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%)
Toxicology
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
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2902.90.9000
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 22-24/25-61-60
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationNaphthalene, 2,6-dimethyl-: ACTIVE
Applications
Uses2,6-Dimethylnaphthalene hs been used as a substrate in intramolecular isotope effect experiments to compare substrate dynamics in CYP2E1 and CYP2A6.
General Description2,6-dimethylnaphthalene is a polycyclic aromatic hydrocarbon available in the water bodies and can be determined by gas chromatography with flame-ionization.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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Additional notes
DefinitionChEBI: A dimethylnaphthalene carrying methyl groups at positions 2 and 6.
Related reactions
21 records
Compound notes
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