Basic information
- CAS
87-85-4- Standard SMILES
Cc1c(C)c(C)c(C)c(C)c1C- InChIKey
YUWFEBAXEOLKSG-UHFFFAOYSA-N- Molecular formula
- C12H18
- Average molar mass
- 162.27 g/mol
- Monoisotopic mass
- 162.14085057
Overview
Hexamethylbenzene is a methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.
Names & identifiers
- Preferred name
- Hexamethylbenzene
- IUPAC
- 1,2,3,4,5,6-hexamethylbenzene
- English name
- Hexamethylbenzene
- Molecular formula
- C12H18
- Molecular weight
- 162.27
Names & synonyms
HEXAMETHYLBENZENE87-85-4MelliteneBenzene, hexamethyl-1,2,3,4,5,6-HexamethylbenzeneBenzene, 1,2,3,4,5,6-hexamethyl-NSC-3838DTXSID3058957J8SD5741V8CHEBI:39001RefChem:146073DTXCID0048555
Show more names
hexamethyl-benzenbenzene,hexamethyl-MellitheneHexaMethylbenzHexanmethylbenzeneHexamethylbenzene>
201-777-0Hexamethyl benzeneHexamethylbenzolMFCD00008523EINECS 201-777-0Hexamethylbenzene, 99%WLN: 1R B1 C1 D1 E1 F1H0410
Database identifiers
- CAS
87-85-4- PubChem CID
- 6908
- DTXSID
DTXSID3058957- ChEMBL
CHEMBL16347- ChEBI
CHEBI:39001- UNII
- J8SD5741V8
- EC Number
- 201-777-0
- Nikkaji
- J4.281A
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 91.6
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Aromatic Hydrocarbons
Industrial compound
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP4.61
Vapor Pressure0.00086 [mmHg]
Physical DescriptionColorless solid; [Hawley] White crystalline powder with a yellow tint; [MSDSonline]
Physicochemical properties
- Melting point
- 164 · 164-166 °C (lit.)
- Boiling point
- 264 °C · 264 °C (lit.)
- Density
- 1 · 1,063 g/cm3
- refractive index
- 1.4842 · 1.4842
- Flash point
- 265 °C · 265°C
- storage temp.
- Store at room temperature
- form
- Crystalline Powder or Crystals, Needles
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P271, P273, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzene, hexamethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Oral LD90 (rat) = 5 ml/kg; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA3200000
- hs_code
- 29029090
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS05
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- Precautionary statements
- P501-P273
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,2,3,4,5,6-hexamethyl-: ACTIVE
Applications
UsesHexamethylbenzene is used as pharmaceutical intermediates, in organic synthesis of compounds, as a solvent for He-NMR spectroscopy. Used as a ligand in organometallic chemistry. Reaction with dimethyldioxirane, gives the major product, an unusual oxepane triepoxide.
General DescriptionHexamethylbenzene (HMB) is a methyl benzene derivative. Its overtone spectra in carbon tetrachloride solution shows doublet structure due to two types of configurationally inequivalent hydrogens. The heat of solution of crystalline HMB has been obtained at 25°C from which the heat of fusion has been deduced by extrapolation process. The internal motion of the methyl groups has been explained by empirical force field calculations. Polarized Raman spectra of HMB at room temperature have been analyzed.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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