4,6,8-Trimethylazulene
Basic information
- CAS
941-81-1- Standard SMILES
Cc1cc(C)c2cccc-2c(C)c1- InChIKey
RUNBRXWUHPOTOO-UHFFFAOYSA-N- Molecular formula
- C13H14
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.10955045
Overview
4,6,8-trimethylazulene is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene.
Names & identifiers
- Preferred name
- 4,6,8-Trimethylazulene
- IUPAC
- 4,6,8-trimethylazulene
- English name
- 4,6,8-Trimethylazulene
- Molecular formula
- C13H14
- Molecular weight
- 170.25
Names & synonyms
4,6,8-Trimethylazulene941-81-1Azulene, 4,6,8-trimethyl-B2FWN4WP77EINECS 213-383-6NSC-79580CHEBI:87304DTXSID40240529NSC 795802,4,6-Trimethylbicyclo(5.3.0)deca-2,4,6,8,10-pentaeneRefChem:96595DTXCID20163020
Show more names
SALOR-INT L496081-1EALABOTEST-BB LT000078394,6,8-TRIMETHYLAZULENE 99+%4,6,8-Trimethylazulene in isooctane4,6,8-TRIMETHYLAZULENE FOR SYNTHESIS4,6,8-Trimethylazulene@50 μg/mL in Toluene
213-383-6RUNBRXWUHPOTOO-UHFFFAOYSA-NNSC795804,8-TrimethylazuleneAzulene,6,8-trimethyl-4,6,8-trimethyl-azuleneUNII-B2FWN4WP774,6,8-Trimethylazulene #
Database identifiers
- CAS
941-81-1- PubChem CID
- 70333
- DTXSID
DTXSID40240529- ChEBI
CHEBI:87304- UNII
- B2FWN4WP77
- EC Number
- 213-383-6
- Nikkaji
- J298.543H
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 160 · 160-167 °C
- Boiling point
- 284.7 · 284.7±20.0 °C(Predicted)
- Density
- 0.987 · 0.987±0.06 g/cm3(Predicted)
- FDA UNII
- 2 FWN4WP77 · B2FWN4WP77
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P273-P391-P501
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
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4,6,8-Trimethylazulene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H302-H410
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P391-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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